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: | 1037 | |
|---|---|---|
| Name: | N1,N1-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dinitramine The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 29091-05-2 | |
| InChi Code: | InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.63 |
experimental value |
| 2.9067 |
Tab2.Model_2: logKoc (Training set) |