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: | 672 | |
|---|---|---|
| Name: | butyl 2-[(2-butoxy-2-oxoethoxy)carbonyl]benzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Butoxy-2-oxoethyl butyl phthalate | |
| Labels: | ||
| CAS: | 85-70-1 | |
| InChi Code: | InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.7 |
experimental value |
| 2.67 |
Tab2.Model_2: logKoc (Training set) |