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: | 680 | |
|---|---|---|
| Name: | 4-[4-(dimethylamino)benzoyl]-N,N-dimethylaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Methanone. bis[4-(dimethylamino)phenyl]- | |
| Labels: | ||
| CAS: | 90-94-8 | |
| InChi Code: | InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.21 |
experimental value |
| 3.3061 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.769174539 |
experimental value |
| -0.3987 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |