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: | 799 | |
|---|---|---|
| Name: | O,O-diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Disulfoton | |
| Labels: | ||
| CAS: | 298-04-4 | |
| InChi Code: | InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.13 |
experimental value |
| 3.1429 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.032254061 |
experimental value |
| 0.0277 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |