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[ CAS No. 102-06-7 ] {[proInfo.proName]}

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Chemical Structure| 102-06-7
Chemical Structure| 102-06-7
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Product Citations

Product Citations

Godlewska, Klaudia ; Bia?k-Bielińska, Anna ; Rostkowski, Pawel , et al. DOI:

Abstract: Tire wear particles are generated during driving a vehicle as a result of friction between tires and road surfaces and are released into environment. Knowledge of their environmental occurrence and fate is still limited. In this study, we investigated the presence of 16 tire wear contaminants (TWCs) and their transformation products in the surface waters, tap water and soils in Poland.The developed extraction methods were used with recoveries in the range of 71–100% (except for 2-methylthio-benzothiazole - 51%) for water samples and in the range of 62–97% for soil samples. Ten TWCs were detected in soil samples, with the highest concentration of benzothiazole (BTH)(387 ng/g). Meanwhile, all analytes were detected in water samples, also with the highest concentration of BTH (326 ng/L). N-(1,3-Dimethylbutyl)-N′-phenyl-p-phenylenediamine-quinone (6PPD-Q), 1,3-diphenylguanidine (DPG) and BTH were detected in all examined surface waters. P-phenylenediamine-quinones(PPD-Qs)were detected in higher concentrations (1.85–297 ng/l) compared to the parent compounds (0.50–58 ng/l) in surface waters. Conversely, for soil samples, PPDs (0.170–116 ng/g) were more prevalent than PPD-Qs (0.167–4.71 ng/g). 6PPD-Q showed high ecological risks at all surface water sites. This is the first report on the TWCs levels in the environment in Poland.

Keywords: Tire wear contaminants ; Transformation products ; 6PPD-Q ; Environmental analysis ; Environmental risk assessment

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Product Details of [ 102-06-7 ]

CAS No. :102-06-7 MDL No. :MFCD00001758
Formula : C13H13N3 Boiling Point : -
Linear Structure Formula :((C6H5)NH)2CNH InChI Key :OWRCNXZUPFZXOS-UHFFFAOYSA-N
M.W : 211.26 Pubchem ID :7594
Synonyms :

Calculated chemistry of [ 102-06-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 68.17
TPSA : 47.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 2.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.689 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.11 mg/ml ; 0.00525 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.12
Solubility : 0.00161 mg/ml ; 0.00000764 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 102-06-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P261-P273-P270-P202-P201-P271-P264-P280-P302+P352-P391-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405 UN#:3077
Hazard Statements:H302-H315-H318-H361-H335-H336-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 102-06-7 ]

* 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.

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