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: | 640 | |
|---|---|---|
| Name: | 2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-N-methylethanimidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dimethoate | |
| Labels: | ||
| CAS: | 60-51-5 | |
| InChi Code: | InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.08 |
experimental value |
| 1.7263 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.009174539 |
experimental value |
| -1.5056 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |