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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 611-173-2 | CAS number: 54605-02-6
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 27 Nov 2002
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- Accepted calculation method
- GLP compliance:
- no
- Dissociating properties:
- no
- No.:
- #1
- pKa:
- 13.1
- Remarks on result:
- other: calculated
- Remarks:
- ACD/pKa DB
- Conclusions:
- For the aliphatic hydroxyl group a pKa-value of 13.1 was calculated with the computer program ACD/pKa DB (Advanced Chemistry Development Inc., Toronto, Canada).
- Executive summary:
Except for the aliphatic OH-group Bromhydrin-valerat does not contain any functional group which can be protonated or deprotonated significantly in aqueous solution. For the aliphatic hydroxyl group a pKa value of 13.1 was calculated with the computer program ACD/pKa DB ( Advanced Chemistry Development Inc., Toronto, Canada). Therefore Bromhydrin-valerat is to be considered as a neutral molecule in the pH range 2 -10, which is of relevance for aqueous biological systems.
Reference
Except for the aliphatic OH-group, Bromhydrin-valerat does not contain any functional group which can be protonated or deprotonated significantly in aqueous solution.
Description of key information
For the aliphatic hydroxyl group a pKa-value of 13.1 was calculated with the computer program ACD/pKa DB (Advanced Chemistry Development Inc., Toronto, Canada).
Key value for chemical safety assessment
- pKa at 20°C:
- 13.1
Additional information
Bromhydrin-valerat can be considered as a neutral molecule in the pH range 2 -10, which is of relevance for aqueous biological systems.
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.
