Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 699 | |
|---|---|---|
| Name: | 1-chloro-2-methylbenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzene. 1-chloro-2-methyl- | |
| Labels: | ||
| CAS: | 95-49-8 | |
| InChi Code: | InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.55 |
experimental value |
| 2.7032 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.719174539 |
experimental value |
| 0.5017 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8023977 | US EPA CompTox Dashboard |