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: | 726 | |
|---|---|---|
| Name: | bis(2-ethylhexyl) hexanedioate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Bis(2-ethylhexyl) adipate | |
| Labels: | ||
| CAS: | 103-23-1 | |
| InChi Code: | InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3/t19-,20+ |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.19 |
experimental value |
| 3.6423 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020606 | US EPA CompTox Dashboard |