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: | 904 | |
|---|---|---|
| Name: | N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benfluralin The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 1861-40-1 | |
| InChi Code: | InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.03 |
experimental value |
| 3.3886 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3023899 | US EPA CompTox Dashboard |