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:1175
Name:1,4-bis(propan-2-yl)benzene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzene. 1.4-bis(1-methylethyl)-
Labels:
CAS:100-18-5
InChi Code:InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.600825461

experimental value

0.6319

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