Registration Dossier

Diss Factsheets

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: The calculation was using the scientific acceptable software program cited in licensed Database.

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
SciFinder
Bibliographic source:
SciFinder, Copyright © 2014 American Chemical Society. All Rights Reserved., online query 01.102014
Report date:
2014

Materials and methods

Principles of method if other than guideline:
calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs) cited in SciFinder Database, Copyright ©2014 American Chemical Society. All Rights Reserved.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
6-({[4-(prop-2-enoyloxy)butoxy]carbonyl}oxy)naphthalene-2-carboxylic acid
EC Number:
926-056-4
Cas Number:
914917-99-0
Molecular formula:
C19H18O7
IUPAC Name:
6-({[4-(prop-2-enoyloxy)butoxy]carbonyl}oxy)naphthalene-2-carboxylic acid
Details on test material:
- Substance type: organic
- Physical state: solid

Results and discussion

Dissociating properties:
yes
Dissociation constant
No.:
#1
pKa:
4.09
Temp.:
25 °C
Remarks on result:
other: ±0.3, most acidic

Applicant's summary and conclusion

Conclusions:
The dissociation constant of test substance was calculated to be pKa= 4.09 (±0.3) at 25°C