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:1538
Name:6-butyl-2,3-dimethylnaphthalene
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 6-n-Butyl-2.3-dimethylnaphthalene
Labels:
CAS:
InChi Code:InChI=1S/C16H20/c1-4-5-6-14-7-8-15-9-12(2)13(3)10-16(15)11-14/h7-11H,4-6H2,1-3H3

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.240825461

experimental value

0.7483

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