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: | 1044 | |
|---|---|---|
| Name: | N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Fluchloralin The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 33245-39-5 | |
| InChi Code: | InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.55 |
experimental value |
| 3.42 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9032614 | US EPA CompTox Dashboard |