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:1296
Name:(2,3-dimethyl-3-phenylbutan-2-yl)benzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzene. 1.1'-(1.1.2.2-tetramethyl-1.2-ethanediyl)bis-
Labels:
CAS:1889-67-4
InChi Code:InChI=1S/C18H22/c1-17(2,15-11-7-5-8-12-15)18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.870825461

experimental value

1.2611

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