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EC number: 204-832-7 | CAS number: 127-25-3
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- data is from modelling database
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- WSKOW v1.42 was used to estimate the water solubility of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
- GLP compliance:
- not specified
- Type of method:
- other: estimated data
- Specific details on test material used for the study:
- - Name of test material: methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
- Molecular formula : C21H32O2
- Molecular weight : 316.4818 g/mol
- Smiles notation: COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C
- InChl : 1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1
- Substance type:Organic
- Physical state:Liquid - Key result
- Water solubility:
- ca. 0.017 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: estimated value
- Conclusions:
- The estimated water solubility ofthe chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate at 25 deg C was 0.017 mg/l
- Executive summary:
WSKOW v1.42 was used to estimate the water solubility of the methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
The estimated water solubility of the methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate at 25 deg C was 0.017 mg/l
Based on the estimated value, the test substance was insoluble in water.
Reference
Description of key information
WSKOW v1.42 was used to estimate the water solubility of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
The estimated water solubility of the substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylateat 25 deg C was 0.017 mg/l
Based on the estimated value, the test substance was insoluble in water.
Key value for chemical safety assessment
- Water solubility:
- 0.017 mg/L
- at the temperature of:
- 25 °C
Additional information
WSKOW v1.42 was used to estimate the water solubility of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
The estimated water solubility of themethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylateat 25 deg C was 0.017 mg/l. Based on the estimated value, the test substance was insoluble in water.
Other supporting studies from various reliable sources such as authoritative database and handbook also indicates that the estimated water solubility of chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate was 0.05278 mg/L at 25 degree C,indicating that the test chemical is insoluble in water.
Based on available data from authoritative database,the water solubility of chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate was estimated to be 0.05278 mg/L at 25 degree C.
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