Registration Dossier
Registration Dossier
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EC number: 211-067-2 | CAS number: 629-03-8
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 model calculation
Data source
Reference
- Reference Type:
- other: AEC modelling - Freely available http://aceorganic.pearsoncmg.com/epoch-plugin/public/welcome.html
- Title:
- AEC pKa Calculator
- Report date:
- 2012
Materials and methods
- Principles of method if other than guideline:
- pKa values are calculated from the molecular structure drawn into the software, then the pKa of each atom in a compound is given.
Details can be found under ACE acidity and basicity calculator
http://aceorganic.pearsoncmg.com/epoch-plugin/public/welcome.html
Test material
- Reference substance name:
- 1,6-dibromohexane
- EC Number:
- 211-067-2
- EC Name:
- 1,6-dibromohexane
- Cas Number:
- 629-03-8
- Molecular formula:
- C6H12Br2
- IUPAC Name:
- 1,6-dibromohexane
Constituent 1
Results and discussion
- Dissociating properties:
- no
Dissociation constant
- pKa:
- 51
- Remarks on result:
- other: ACE modelling
Any other information on results incl. tables
The pKa of each carbon of the registered substance (1,6 -dibromohexane) has been calculated, the value for the 6 carbons was estimated at 51.0.
Applicant's summary and conclusion
- Conclusions:
- The pKa of 1,6-dibromohexane of each carbon were estimated by calculation with the ACE acidity & basicity calculator software freely available. All pKa values were 51.0. It can be concluded that the substance will not dissociate and considered as an extremely weak acid where it will almost never give up H+.
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