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: | 721 | |
|---|---|---|
| Name: | 4-{[4-(dimethylamino)phenyl]methyl}-N,N-dimethylaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4.4'-methylene bis(N.N'-dimethylaniline) | |
| Labels: | ||
| CAS: | 101-61-1 | |
| InChi Code: | InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.96 |
experimental value |
| 4.4472 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.039174539 |
experimental value |
| 1.0056 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |