Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.
Compound
| ID: | 674 | |
|---|---|---|
| Name: | Phenallymal | |
| Description: | ||
| Labels: | ||
| CAS: | 115-43-5 | |
| InChi Code: | InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18) |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 1.69 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -2.18 |
experimental value |
| -2.24 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID60150919 | US EPA CompTox Dashboard |