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[ CAS No. 80-09-1 ] {[proInfo.proName]}
,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Structure of 80-09-1
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Alternatived Products of [ 80-09-1 ]
Product Citations Expand+
Askarniya, Zahra
;
Rayaroth, Manoj P.
;
Sun, Xun
, et al.
Water Resour. Ind.,2023,29,100208.
DOI:
10.1016/j.wri.2023.100208
More
Abstract: Degradation of bisphenol S was studied using ozone activated by sodium percarbonate and the effectiveness of optimized process was compared with the peroxone process. The influence of several factors including sodium percarbonate concentration, ozone dose, pH, and water matrix were investigated. A synergetic coefficient of 3.84 was achieved for the combination of sodium percarbonate and ozone, confirming the effectiveness of this hybrid process. Scavenging tests revealed, that carbonate radicals, hydroxyl radicals, superoxide radicals, and singlet oxygen contributed to the degradation of bisphenol S. At the same operating condition, degradation effectiveness values of 99% and 81% were obtained by ozone combined with sodium percarbonate and hydrogen peroxide, resp., demonstrating the superiority of sodium percarbonate over hydrogen peroxide in combination with ozone for the degradation of bisphenol S. Low concentration of inorganic anions had a negligible effect on the degradation, while carbonate ions increased the first-order degradation rate constant by 56%.
Keywords:
Effluents ;
Wastewater treatment ;
Advanced oxidation processes ;
Hybrid processes ;
Radicals ;
Chemical treatment
Purchased from AmBeed:
80-09-1
Cytotoxic and genotoxic evaluation of bisphenol S on onion root tips by Allium cepa and comet tests
Muhammad Muddassir Ali
;
Areej Fatima
;
Sadia Nawaz
, et al.
Environ. Sci. Pollut. R.,2022,29(59):88803-88811.
DOI:
10.1007/s11356-022-21888-2
PubMed ID:
35836054
More
Abstract: Bisphenol S (BPS) is an analog of bisphenol A, which is used as substitute of BPA in many products like airport luggage tags, baby bottles, plastics, and epoxy resins etc. Bisphenol S can cause toxic effects in different organisms, i.e., mice, rat, zebrafish, and C.elegans, etc. Bisphenol S is also known as “endocrine disruptor” due to its ability to mimic the endocrine receptors. So, the aim of this study was to evaluate the cytotoxic and genotoxic effects of bisphenol S on meristematic cells present in onion root tips through Allium cepa (A.cepa) and comet tests. Root growth inhibition was evaluated by root growth inhibition assay. Mitotic index (MI) and chromosomal aberrations (CAs) were assessed by A.cepa assay. DNA damage was evaluated by comet assay. Root growth of A.cepa was inhibited due to bisphenol S. LC50 value calculated by root growth inhibition assay for bisphenol S was (2.6±0.63, 50 μg/ml). Mitotic index was reduced, and chromosomal aberrations were observed, i.e., stickiness, polyploidy, and disturbed ana-telophase in anaphase and telophase stages of mitosis. In case of comet assay, DNA damage was increased in statistically significant manner (p ≤ 0.05). It was concluded that bisphenol S constitutes cytotoxic and genotoxic effects on A. cepa root meristematic cells. Moreover, it is suggested to explore more toxicity studies of bisphenol S at molecular level.
Keywords:
Bisphenol S ;
Allium cepa assay ;
Mitotic index ;
DNA damage ;
Chromosomal aberrations ;
Endocrine recep
Purchased from AmBeed:
80-09-1
Product Details of [ 80-09-1 ]
CAS No. : 80-09-1
MDL No. : MFCD00002350
Formula :
C12H10O4S
Boiling Point :
-
Linear Structure Formula : SO2(C6H4OH)2
InChI Key : VPWNQTHUCYMVMZ-UHFFFAOYSA-N
M.W :
250.27
Pubchem ID : 6626
Synonyms :
Calculated chemistry of [ 80-09-1 ] Expand+
Physicochemical Properties
Num. heavy atoms :
17
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.0
Num. rotatable bonds :
2
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
62.43
TPSA :
82.98 ?2
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.48 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.27
Log Po/w (XLOGP3) :
1.9
Log Po/w (WLOGP) :
3.01
Log Po/w (MLOGP) :
1.87
Log Po/w (SILICOS-IT) :
1.32
Consensus Log Po/w :
1.88
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.98
Solubility :
0.263 mg/ml ; 0.00105 mol/l
Class :
Soluble
Log S (Ali) :
-3.27
Solubility :
0.136 mg/ml ; 0.000543 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.69
Solubility :
0.0505 mg/ml ; 0.000202 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
1.88
Safety of [ 80-09-1 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P261-P305+P351+P338
UN#: N/A
Hazard Statements: H302-H315-H319-H335
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 80-09-1 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
- Upstream synthesis route of [ 80-09-1 ]
- Downstream synthetic route of [ 80-09-1 ]
[ 80-09-1 ] Synthesis Path-Upstream 1~2
Yield Reaction Conditions Operation in experiment
92.3%
With ammonia In water
EXAMPLE 2
Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using bis(4-hydroxyphenyl) sulfone as catalyst
In a 1 l stirring autoclave, 300 parts of water, 210 parts (3.09 mol) of 25percent strength ammonia, 36 parts (0.15 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 37.5 parts (0.15 mol) of bis(4-hydroxyphenyl)sulfone were stirred at 130° C. for 8 hours.
The pressure rose steadily to about 5 bar.
After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off.
After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven.
This gave 30.7 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 99.9percent; this corresponds to a yield of 92.3percent of theory.
The pH of the filtrate was adjusted to 1.4 using 60percent strength sulfuric acid and the precipitated bis(4-hydroxyphenyl)sulfone was filtered off and washed with water.
This gave 53.5 parts of bis(4-hydroxyphenyl)sulfone having a water content of 30percent.
This corresponds to 99.8percent of the amount of catalyst used.
90%
With ammonia In water
EXAMPLE 1
Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using bis(4-hydroxyphenyl)sulfone
In a 250 ml stirring autoclave, 100 parts of water, 70 parts (1.03 mol) of 25percent strength ammonia, 12 parts (0.05 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 12.5 parts (0.05 mol) of bis(4-hydroxyphenyl)sulfone were stirred at 130° C. for 8 hours.
The pressure rose steadily to about 5 bar.
After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off.
After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven.
This gave 10.1 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 98.8percent; this corresponds to a yield of 90percent of theory.
The pH of the filtrate was adjusted to 1.5 using 60percent strength sulfuric acid and the precipitated bis(4-hydroxyphenyl)sulfone was filtered off, washed with water and dried.
This gave 12.6 parts of bis(4-hydroxyphenyl)sulfone having a purity of 99.2percent; this corresponds to 100percent of the amount of catalyst used.
Reference:
[1] Patent: US6538135, 2003, B1,
[2] Patent: US6538135, 2003, B1,
[ 80-09-1 ] Synthesis Path-Downstream 1~4
Yield Reaction Conditions Operation in experiment
16%
With sodium hydroxide; In water; at 80.0℃; for 24.0h;Inert atmosphere;
General procedure: Bisphenol A (20mmol, 4.566g) was added to a 250mL round bottom flask containing NaOH aqueous solution (40mmol, 150mL, 1.599g). The reactor was then equipped with a reflux condenser and brought to 80C in a nitrogen environment with vigorous stirring via a Teflon-coated magnetic stir bar. Once completely dissolved, benzyl bromide (20mmol, 0.342g) was added via syringe. The mixture was allowed to stir for 2h at 80C in a nitrogen environment. After stirring was ceased, a beige precipitate settled out in a clear solution. While still hot, the supernatant was decanted and the crude product washed with water (ca. 80C). The crude product was then dissolved in chloroform, transferred to a separatory funnel, washed w/10% HCl (v/v), and then washed twice with DI H2O. The organic layer was then dried over magnesium sulfate, filtered into a tared receiver flask, and isolated under vacuum as an off-white solid. The compound was then recrystallized twice from hexanes/ethyl acetate to afford a white, crystalline solid (3.80g, 59.7% yield, mp (DSC)=109C).
Yield Reaction Conditions Operation in experiment
16%
With sodium hydroxide; In water; at 80.0℃; for 24.0h;Inert atmosphere;
Synthesis was analogous to compound 1 with an extended reaction time of 24 h. Significant amounts of di-benzyl protected side product was produced, requiring purification by column chromatography (silica/90:10 DCM:MeOH, Rf = 0.67) to afford awhite, crystalline solid (215 mg, 16% yield, mp (DSC) = 92.3 8C).ATR-FTIR (neat, cm1): 3570, 3380, 3100, 3070, 3040, 2950, 2900,2860, 2830, 1590, 1500, 1460, 1420, 1380, 1290, 1250, 1150, 1110,1080, 1030, 1010, 845, 829, 744, 727, 702, 665, 600, 553. 1H NMR(d, ppm, 500 MHz, acetone-d6): 5.27 (s, -CH2Ph, 2H), 7.09 (d, 2H,3JHH = 8.7 Hz), 7.25 (d, 2H, 3JHH = 8.9 Hz), 7.40-7.55 (m, 5H), 7.91(d, 2H, 3JHH = 8.7 Hz), 7.97 (d, 2H, 3JHH = 8.9 Hz), 9.45 (s, OH, 1H).13C (d, ppm, 125 MHz, acetone-d6): 70.9, 116.2, 116.7, 128.5, 128.9,129.3, 130.2, 130.6, 134.2, 135.8, 137.4, 162.3, 163.1.
Tags: 80-09-1 synthesis path| 80-09-1 SDS| 80-09-1 COA| 80-09-1 purity| 80-09-1 application| 80-09-1 NMR| 80-09-1 COA| 80-09-1 structure
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Application In Synthesis of [ 80-09-1 ]
Ghs Precautionary Statements
Precautionary Statements-General
Code Phrase
P101 If medical advice is needed,have product container or label at hand. P102 Keep out of reach of children. P103 Read label before use
Prevention
Code Phrase
P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking. P211 Do not spray on an open flame or other ignition source. P220 Keep/Store away from clothing/combustible materials. P221 Take any precaution to avoid mixing with combustibles P222 Do not allow contact with air. P223 Keep away from any possible contact with water, because of violent reaction and possible flash fire. P230 Keep wetted P231 Handle under inert gas. P232 Protect from moisture. P233 Keep container tightly closed. P234 Keep only in original container. P235 Keep cool P240 Ground/bond container and receiving equipment. P241 Use explosion-proof electrical/ventilating/lighting/equipment. P242 Use only non-sparking tools. P243 Take precautionary measures against static discharge. P244 Keep reduction valves free from grease and oil. P250 Do not subject to grinding/shock/friction. P251 Pressurized container: Do not pierce or burn, even after use. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P262 Do not get in eyes, on skin, or on clothing. P263 Avoid contact during pregnancy/while nursing. P264 Wash hands thoroughly after handling. P265 Wash skin thouroughly after handling. P270 Do not eat, drink or smoke when using this product. P271 Use only outdoors or in a well-ventilated area. P272 Contaminated work clothing should not be allowed out of the workplace. P273 Avoid release to the environment. P280 Wear protective gloves/protective clothing/eye protection/face protection. P281 Use personal protective equipment as required. P282 Wear cold insulating gloves/face shield/eye protection. P283 Wear fire/flame resistant/retardant clothing. P284 Wear respiratory protection. P285 In case of inadequate ventilation wear respiratory protection. P231 + P232 Handle under inert gas. Protect from moisture. P235 + P410 Keep cool. Protect from sunlight.
Response
Code Phrase
P301 IF SWALLOWED: P304 IF INHALED: P305 IF IN EYES: P306 IF ON CLOTHING: P307 IF exposed: P308 IF exposed or concerned: P309 IF exposed or if you feel unwell: P310 Immediately call a POISON CENTER or doctor/physician. P311 Call a POISON CENTER or doctor/physician. P312 Call a POISON CENTER or doctor/physician if you feel unwell. P313 Get medical advice/attention. P314 Get medical advice/attention if you feel unwell. P315 Get immediate medical advice/attention. P320 P302 + P352 IF ON SKIN: wash with plenty of soap and water. P321 P322 P330 Rinse mouth. P331 Do NOT induce vomiting. P332 IF SKIN irritation occurs: P333 If skin irritation or rash occurs: P334 Immerse in cool water/wrap n wet bandages. P335 Brush off loose particles from skin. P336 Thaw frosted parts with lukewarm water. Do not rub affected area. P337 If eye irritation persists: P338 Remove contact lenses, if present and easy to do. Continue rinsing. P340 Remove victim to fresh air and keep at rest in a position comfortable for breathing. P341 If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. P342 If experiencing respiratory symptoms: P350 Gently wash with plenty of soap and water. P351 Rinse cautiously with water for several minutes. P352 Wash with plenty of soap and water. P353 Rinse skin with water/shower. P360 Rinse immediately contaminated clothing and skin with plenty of water before removing clothes. P361 Remove/Take off immediately all contaminated clothing. P362 Take off contaminated clothing and wash before reuse. P363 Wash contaminated clothing before reuse. P370 In case of fire: P371 In case of major fire and large quantities: P372 Explosion risk in case of fire. P373 DO NOT fight fire when fire reaches explosives. P374 Fight fire with normal precautions from a reasonable distance. P376 Stop leak if safe to do so. Oxidising gases (section 2.4) 1 P377 Leaking gas fire: Do not extinguish, unless leak can be stopped safely. P378 P380 Evacuate area. P381 Eliminate all ignition sources if safe to do so. P390 Absorb spillage to prevent material damage. P391 Collect spillage. Hazardous to the aquatic environment P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P301 + P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P301 + P330 + P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P302 + P334 IF ON SKIN: Immerse in cool water/wrap in wet bandages. P302 + P350 IF ON SKIN: Gently wash with plenty of soap and water. P303 + P361 + P353 IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P304 + P312 IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. P304 + P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P304 + P341 IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P306 + P360 IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. P307 + P311 IF exposed: call a POISON CENTER or doctor/physician. P308 + P313 IF exposed or concerned: Get medical advice/attention. P309 + P311 IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician. P332 + P313 IF SKIN irritation occurs: Get medical advice/attention. P333 + P313 IF SKIN irritation or rash occurs: Get medical advice/attention. P335 + P334 Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages. P337 + P313 IF eye irritation persists: Get medical advice/attention. P342 + P311 IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. P370 + P376 In case of fire: Stop leak if safe to Do so. P370 + P378 In case of fire: P370 + P380 In case of fire: Evacuate area. P370 + P380 + P375 In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. P371 + P380 + P375 In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code Phrase
P401 P402 Store in a dry place. P403 Store in a well-ventilated place. P404 Store in a closed container. P405 Store locked up. P406 Store in corrosive resistant/ container with a resistant inner liner. P407 Maintain air gap between stacks/pallets. P410 Protect from sunlight. P411 P412 Do not expose to temperatures exceeding 50 oC/ 122 oF. P413 P420 Store away from other materials. P422 P402 + P404 Store in a dry place. Store in a closed container. P403 + P233 Store in a well-ventilated place. Keep container tightly closed. P403 + P235 Store in a well-ventilated place. Keep cool. P410 + P403 Protect from sunlight. Store in a well-ventilated place. P410 + P412 Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. P411 + P235 Keep cool.
Disposal
Code Phrase
P501 Dispose of contents/container to ... P502 Refer to manufacturer/supplier for information on recovery/recycling
Ghs Hazard Statements
Physical hazards
Code Phrase
H200 Unstable explosive H201 Explosive; mass explosion hazard H202 Explosive; severe projection hazard H203 Explosive; fire, blast or projection hazard H204 Fire or projection hazard H205 May mass explode in fire H220 Extremely flammable gas H221 Flammable gas H222 Extremely flammable aerosol H223 Flammable aerosol H224 Extremely flammable liquid and vapour H225 Highly flammable liquid and vapour H226 Flammable liquid and vapour H227 Combustible liquid H228 Flammable solid H229 Pressurized container: may burst if heated H230 May react explosively even in the absence of air H231 May react explosively even in the absence of air at elevated pressure and/or temperature H240 Heating may cause an explosion H241 Heating may cause a fire or explosion H242 Heating may cause a fire H250 Catches fire spontaneously if exposed to air H251 Self-heating; may catch fire H252 Self-heating in large quantities; may catch fire H260 In contact with water releases flammable gases which may ignite spontaneously H261 In contact with water releases flammable gas H270 May cause or intensify fire; oxidizer H271 May cause fire or explosion; strong oxidizer H272 May intensify fire; oxidizer H280 Contains gas under pressure; may explode if heated H281 Contains refrigerated gas; may cause cryogenic burns or injury H290 May be corrosive to metals
Health hazards
Code Phrase
H300 Fatal if swallowed H301 Toxic if swallowed H302 Harmful if swallowed H303 May be harmful if swallowed H304 May be fatal if swallowed and enters airways H305 May be harmful if swallowed and enters airways H310 Fatal in contact with skin H311 Toxic in contact with skin H312 Harmful in contact with skin H313 May be harmful in contact with skin H314 Causes severe skin burns and eye damage H315 Causes skin irritation H316 Causes mild skin irritation H317 May cause an allergic skin reaction H318 Causes serious eye damage H319 Causes serious eye irritation H320 Causes eye irritation H330 Fatal if inhaled H331 Toxic if inhaled H332 Harmful if inhaled H333 May be harmful if inhaled H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled H335 May cause respiratory irritation H336 May cause drowsiness or dizziness H340 May cause genetic defects H341 Suspected of causing genetic defects H350 May cause cancer H351 Suspected of causing cancer H360 May damage fertility or the unborn child H361 Suspected of damaging fertility or the unborn child H361d Suspected of damaging the unborn child H362 May cause harm to breast-fed children H370 Causes damage to organs H371 May cause damage to organs H372 Causes damage to organs through prolonged or repeated exposure H373 May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code Phrase
H400 Very toxic to aquatic life H401 Toxic to aquatic life H402 Harmful to aquatic life H410 Very toxic to aquatic life with long-lasting effects H411 Toxic to aquatic life with long-lasting effects H412 Harmful to aquatic life with long-lasting effects H413 May cause long-lasting harmful effects to aquatic life H420 Harms public health and the environment by destroying ozone in the upper atmosphere
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