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: | 356 | |
|---|---|---|
| Name: | Simazine | |
| Description: | ||
| Labels: | ||
| CAS: | 122-34-9 | |
| InChi Code: | InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) |
Properties
MlogP: Measured octanol/water partition coefficient as logP
| Value | Source or prediction |
|---|---|
| 2.18 |
experimental value |
logSobs: Aqueous solubility as logS [mol/L]
| Value | Source or prediction |
|---|---|
| -4.12 |
experimental value |
| -3.69 |
Eq.1: General solubility equation (Test set to verify GSE) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021268 | US EPA CompTox Dashboard |