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: | 712 | |
|---|---|---|
| Name: | ethyl 4-nitrobenzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Ethyl 4-nitrobenzoate The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 99-77-4 | |
| InChi Code: | InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.48 |
experimental value |
| 2.0265 |
Tab2.Model_2: logKoc (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1052666 | US EPA CompTox Dashboard |