Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.
Compound
| ID: | 37 | |
|---|---|---|
| Name: | methyl 2-methylpropenoate | |
| Description: | Original non-IUPAC name was: 2-propenoic acid, 2-methyl-, methyl ester | |
| Labels: | Training | |
| CAS: | 80-62-6 | |
| InChi Code: | InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -1.45 |
experimental value |
| -1.211 |
Eq1: Full model (Training set) |
| -1.267 |
Eq2: Split model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020844 | US EPA CompTox Dashboard |