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Physical & Chemical properties

Water solubility

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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:
other: Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 ((C) 1994-2011 ACD/Labs)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR-method
Title:
Water solubility
Author:
ACD Labs
Year:
2011
Bibliographic source:
Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 ((C) 1994-2011 ACD/Labs)

Materials and methods

Principles of method if other than guideline:
calculated result with ACD Labs software
GLP compliance:
no
Type of method:
other: QSAR-method

Test material

Constituent 1
Chemical structure
Reference substance name:
2-ethylhexyl cyanoacetate
EC Number:
236-425-5
EC Name:
2-ethylhexyl cyanoacetate
Cas Number:
13361-34-7
Molecular formula:
C11H19NO2
IUPAC Name:
2-ethylhexyl 2-cyanoacetate

Results and discussion

Water solubility
Water solubility:
0.65 g/L
Temp.:
25 °C
pH:
2.87
Remarks on result:
other: (Q)SAR remark: unbuffered water

Any other information on results incl. tables

calculated result with ACD Labs software

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
the predicted result shows a moderate solubility in water with 0.65 g/Liter@25°C, pH 2.87 in unbuffered water.