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: | 1045 | |
|---|---|---|
| Name: | N-[(2R)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Butralin The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 33629-47-9 | |
| InChi Code: | InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3/t9-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.95 |
experimental value |
| 3.5869 |
Tab2.Model_2: logKoc (Training set) |