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: | 1210 | |
|---|---|---|
| Name: | (3E)-2,2,4,6,6-pentamethylhept-3-ene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.2.4.6.6 pentamethyl-3-heptene | |
| Labels: | ||
| CAS: | 123-48-8 | |
| InChi Code: | InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+ |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.700825461 |
experimental value |
| 0.7748 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |