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: | 1022 | |
|---|---|---|
| Name: | methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Thiophanate-methyl | |
| Labels: | ||
| CAS: | 23564-05-8 | |
| InChi Code: | InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.25 |
experimental value |
| 2.1594 |
Tab2.Model_2: logKoc (Training set) |