Registration Dossier
Registration Dossier
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EC number: 941-374-3 | CAS number: 1689576-86-0
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 23.06.2014
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: - standard calculation automatically conducted by SciFinder
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs)
- GLP compliance:
- no
Test material
- Reference substance name:
- 122961-24-4
- Cas Number:
- 122961-24-4
- IUPAC Name:
- 122961-24-4
- Reference substance name:
- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-
- IUPAC Name:
- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-
- Reference substance name:
- 63302-89-6
- Cas Number:
- 63302-89-6
- IUPAC Name:
- 63302-89-6
- Reference substance name:
- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-
- IUPAC Name:
- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-
- Reference substance name:
- 4-nonyl-o-cresol
- EC Number:
- 238-392-2
- EC Name:
- 4-nonyl-o-cresol
- Cas Number:
- 14417-90-4
- IUPAC Name:
- 2-methyl-4-nonylphenol
- Reference substance name:
- Phenol, 2-methyl-4-nonyl-
- IUPAC Name:
- Phenol, 2-methyl-4-nonyl-
- Reference substance name:
- 1988-27-8
- Cas Number:
- 1988-27-8
- IUPAC Name:
- 1988-27-8
- Reference substance name:
- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-
- IUPAC Name:
- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-
- Test material form:
- not specified
- Details on test material:
- Values were calculated for the following four Isomers of para-nonyl-ortho-cresol, branched, based on their structure:
- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4
- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6
- Phenol, 2-methyl-4-nonyl-, CAS 14417-90-4
- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- > 10.24 - < 10.86
- Temp.:
- 25 °C
- Remarks on result:
- other: value for Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4
- No.:
- #1
- pKa:
- > 10.24 - < 10.86
- Temp.:
- 25 °C
- Remarks on result:
- other: value for Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6
- No.:
- #1
- pKa:
- > 10.33 - < 10.73
- Temp.:
- 25 °C
- Remarks on result:
- other: value for Phenol, 2-methyl-4-nonyl-, CAS 14417-90-4
- No.:
- #1
- pKa:
- > 10.33 - < 10.73
- Temp.:
- 25 °C
- Remarks on result:
- other: value for Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8
Applicant's summary and conclusion
- Conclusions:
- pKa values were calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs)
- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4: 10.55±0.31 at Temp: 25 °C
- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6: 10.55±0.31 at Temp: 25 °C
- Phenol, 2-methyl-4-nonyl-, CAS 14417-90-4: 10.53±0.20 at Temp: 25 °C
- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8: 10.53±0.20 at Temp: 25 °C
- Executive summary:
For the following isomers of para-nonyl-ortho-cresol, branched, which are potentially present in this substance, values for the dissociation constant (pKa) were found in SciFinder. They were calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs).
- Phenol, 4-(1,3-dimethylheptyl)-2-methyl-, CAS 122961-24-4: 10.55±0.31 at Temp: 25 °C
- Phenol, 2-methyl-4-(1,3,5-trimethylhexyl)-, CAS 63302-89-6: 10.55±0.31 at Temp: 25 °C
- Phenol, 2-methyl-4-nonyl-, CAS 14417-90-4: 10.53±0.20 at Temp: 25 °C
- Phenol, 2-methyl-4-(1,1,4-trimethylhexyl)-, CAS 1988-27-8: 10.53±0.20 at Temp: 25 °C
The entry is deemed to have a Klimisch Score of 4 as the methods are not described in detail.
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