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Physical & Chemical properties

Dissociation constant

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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:
2007
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
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
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.