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: | 965 | |
|---|---|---|
| Name: | 4-methanesulfonyl-2,6-dinitro-N,N-dipropylaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Nitralin The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 4726-14-1 | |
| InChi Code: | InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.92 |
experimental value |
| 3.1335 |
Tab2.Model_2: logKoc (Training set) |