Registration Dossier
Registration Dossier
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EC number: 226-002-3 | CAS number: 5205-93-6
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted software programme for the calculation of pKa values, experimental testing not necessary as the calculated pKa is > 9.
Data source
Reference
- Reference Type:
- other: calculated from an accepted software program
- Title:
- Unnamed
- Year:
- 2 007
- Report date:
- 2004
Materials and methods
- Principles of method if other than guideline:
- Calculated with SPARC online calculator. Accepted calculation method.
- GLP compliance:
- no
Test material
- Reference substance name:
- N-[3-(dimethylamino)propyl]methacrylamide
- EC Number:
- 226-002-3
- EC Name:
- N-[3-(dimethylamino)propyl]methacrylamide
- Cas Number:
- 5205-93-6
- Molecular formula:
- C9H18N2O
- IUPAC Name:
- N-[3-(dimethylamino)propyl]-2-methylacrylamide
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES : O=C(NCCCN(C)C)C(=C)C
CHEM : 2-Propenamide, N- 3-(dimethylamino)propyl -2-methyl-
MOL FOR: C9 H18 N2 O1
MOL WT : 170.26
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 9.2
- Temp.:
- 25 °C
- Remarks on result:
- other: calculated
Applicant's summary and conclusion
- Conclusions:
- The pKa is calculated to be 9.2. Calculated with SPARC online calculator. Accepted software programme for the calculation of pKa values, experimental testing not necessary as the calculated pKa is > 9.
- Executive summary:
The pKa is calculated to be 9.2. Calculated with SPARC online calculator. Accepted software programme for the calculation of pKa values, experimental testing not necessary as the calculated pKa is > 9.
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