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: | 1063 | |
|---|---|---|
| Name: | 3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Pendimethalin The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 40487-42-1 | |
| InChi Code: | InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.96 |
experimental value |
| 3.3642 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7024245 | US EPA CompTox Dashboard |