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: | 973 | |
|---|---|---|
| Name: | 1,4-bis[(2S)-2-ethylhexyl] benzene-1,4-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Bis(2-ethylhexyl) terephthalate | |
| Labels: | ||
| CAS: | 6422-86-2 | |
| InChi Code: | InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3/t19-,20-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.16 |
experimental value |
| 4.1389 |
Tab2.Model_2: logKoc (Training set) |