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: | 1036 | |
|---|---|---|
| Name: | N,N-diethyl{[(4-chlorophenyl)methyl]sulfanyl}formamide | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Thiobencarb | |
| Labels: | ||
| CAS: | 28249-77-6 | |
| InChi Code: | InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.27 |
experimental value |
| 2.849 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.655825461 |
experimental value |
| -0.0024 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |