Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 223-786-9 | CAS number: 4073-98-7
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
Data source
Reference
- Reference Type:
- other: SPARC calculation
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
- Principles of method if other than guideline:
- Calculation of pKa using SPARC v4.6
- GLP compliance:
- no
Test material
- Reference substance name:
- 4,4'-methylenebis(2,6-xylidine)
- EC Number:
- 223-786-9
- EC Name:
- 4,4'-methylenebis(2,6-xylidine)
- Cas Number:
- 4073-98-7
- Molecular formula:
- C17H22N2
- IUPAC Name:
- 4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline
- Details on test material:
- - Smiles notation (if other than submission substance): Nc1c(cc(cc1C)Cc2cc(c(N)c(c2)C)C)C
Constituent 1
Results and discussion
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 4.06
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 3 (max. fraction = 1.00) to species 2 (max. fraction = 0.56)
- No.:
- #2
- pKa:
- 4.87
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 2 (max. fraction = 0.56) to species 1 (max. fraction = 1.00)
Any other information on results incl. tables
Three species
1: [N+1]c1c(cc(cc1C)Cc2cc(c([N+1])c(c2)C)C)C
2: [N+1]c1c(cc(cc1C)Cc2cc(c(N)c(c2)C)C)C
3: Nc1c(cc(cc1C)Cc2cc(c(N)c(c2)C)C)C
The macroscopic pKa estimates were generated from the crossing of the charge curves. All species curves of the same charge were summed and the crossing of these curves was taken as an estimate of the macroscopic pKa's.
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
