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: | 496 | |
|---|---|---|
| Name: | 1,3,5-trimethylbenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzene. 1.3.5-trimethyl- | |
| Labels: | ||
| CAS: | 108-67-8 | |
| InChi Code: | InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.82 |
experimental value |
| 2.9091 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 0.22223 |
experimental value |
| 0.1316 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.395825461 |
experimental value |
| 0.1833 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6026797 | US EPA CompTox Dashboard |