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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 807-560-2 | CAS number: 123944-63-8
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
- Principles of method if other than guideline:
- The dissociation constant was calculated using the following software: ACD/Labs online service
- GLP compliance:
- no
Test material
- Reference substance name:
- 1,4-bis({3-[2-(2-hydroxyethoxy)ethoxy]propyl}amino)-9,10-dihydroanthracene-9,10-dione
- EC Number:
- 807-560-2
- Cas Number:
- 123944-63-8
- Molecular formula:
- C28H38N2O8
- IUPAC Name:
- 1,4-bis({3-[2-(2-hydroxyethoxy)ethoxy]propyl}amino)-9,10-dihydroanthracene-9,10-dione
- Test material form:
- solid
- Details on test material:
- structure used for calculation
Constituent 1
Results and discussion
- Dissociating properties:
- no
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 14.6
- Temp.:
- 25 °C
- Remarks on result:
- other: strongest pKa (Acid)
- No.:
- #2
- pKa:
- 3.2
- Temp.:
- 25 °C
- Remarks on result:
- other: Strongest pKa (Base)
Applicant's summary and conclusion
- Conclusions:
- The pKa values for the substance are: Strongest pKA (Acid): 14.6 +-0.5; strongest pKa (Base) 3.2 +-0.8
- Executive summary:
The pKa for the substance was calculated from the molecular structure with I-Lab 2.0 (ACD/Lab) and was found as follows:
Strongest pKA (Acid): 14.6 +-0.5; strongest pKa (Base) 3.2 +-0.8
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.
