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: | 1076 | |
|---|---|---|
| Name: | N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Ethalfluralin The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 55283-68-6 | |
| InChi Code: | InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.8 |
experimental value |
| 3.336 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8032386 | US EPA CompTox Dashboard |