10967/177 - QDB Compounds

QsarDB Repository

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:821
Name:2,4-dichloroaniline
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzenamine. 2.4-dichloro-
Labels:
CAS:554-00-7
InChi Code:InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
2.72

experimental value

2.3648

Tab2.Model_2: logKoc (Training set)

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
-0.654174539

experimental value

-0.1474

Tab2.Model_5: Metab. biotransf. fish (Training set)

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