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: | 365 | |
|---|---|---|
| Name: | 2-methylpropyl prop-2-enoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Isobutyl acrylate | |
| Labels: | ||
| CAS: | 106-63-8 | |
| InChi Code: | InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.79 |
experimental value |
| 3.3273 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.79 |
experimental value |
| 1.8721 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021873 | US EPA CompTox Dashboard |