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: | 1031 | |
|---|---|---|
| Name: | N,N-bis(2-chloroethyl)-4-methyl-2,6-dinitroaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Chlornidine The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 26389-78-6 | |
| InChi Code: | InChI=1S/C11H13Cl2N3O4/c1-8-6-9(15(17)18)11(10(7-8)16(19)20)14(4-2-12)5-3-13/h6-7H,2-5H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.94 |
experimental value |
| 3.4038 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8042183 | US EPA CompTox Dashboard |