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: | 754 | |
|---|---|---|
| Name: | 1,2-bis[(2R)-2-ethylhexyl] benzene-1,2-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1.2-Benzenedicarboxylic acid. bis(2-ethylhexyl) ester | |
| Labels: | ||
| CAS: | 117-81-7 | |
| InChi Code: | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.97 |
experimental value |
| 4.0769 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.440825461 |
experimental value |
| -0.0694 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.55 |
experimental value |
| 1.2525 |
Tab2.Model_7: Esters D. magna EC50 (Training set) |