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: | 878 | |
|---|---|---|
| Name: | O,O-dimethyl {[(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl]sulfanyl}phosphonothioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Methidathion | |
| Labels: | ||
| CAS: | 950-37-8 | |
| InChi Code: | InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.03 |
experimental value |
| 1.7903 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.149174539 |
experimental value |
| -1.194 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |