Registration Dossier
Registration Dossier
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EC number: 919-276-7 | CAS number: -
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Modelled data provided. Sufficient for assessment.
Data source
Reference
- Reference Type:
- other: modelled data
- Title:
- EPISUITE 4.1 Results for F-37
- Author:
- U.S. EPA
- Year:
- 2 018
- Bibliographic source:
- U.S. EPA
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelled data using an accepted model.
- GLP compliance:
- no
- Type of method:
- other: modelled data
Test material
- Reference substance name:
- n-phenyl n-acetoacetyl glycine ethyl ester
- IUPAC Name:
- n-phenyl n-acetoacetyl glycine ethyl ester
- Test material form:
- liquid
Constituent 1
Results and discussion
Water solubility
- Water solubility:
- 3 629 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
Any other information on results incl. tables
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 3629 mg/L
SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1
CHEM : F-37
MOL FOR: C14 H17 N1 O4
MOL WT : 263.30
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 0.87
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 0.87
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -1.861
Water Solubility at 25 deg C (mg/L): 3629
Applicant's summary and conclusion
- Conclusions:
- The water solubility was estimated to be 3629 mg/L at 25 degrees C.
- Executive summary:
The water solubility was estimated using a model. The results are as follows.
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 3629 mg/L
SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1
CHEM : F-37
MOL FOR: C14 H17 N1 O4
MOL WT : 263.30
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 0.87
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 0.87
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -1.861
Water Solubility at 25 deg C (mg/L): 3629
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