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.

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
SciFinder – Predicted Property Values
Bibliographic source:
SciFinder - Copyright © 2014 American Chemical Society. All Rights Reserved., online query 12.12.2014

Materials and methods

Principles of method if other than guideline:
The calculation was using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2014 ACD/Labs) cited in SciFinder Database
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
3-isopropoxypropylamine
EC Number:
220-816-2
EC Name:
3-isopropoxypropylamine
Cas Number:
2906-12-9
Molecular formula:
C6H15NO
IUPAC Name:
3-isopropoxypropylamine

Results and discussion

Dissociating properties:
yes
Dissociation constant
No.:
#1
pKa:
9.82
Temp.:
25 °C
Remarks on result:
other: estimated

Applicant's summary and conclusion

Conclusions:
The dissociation constant of test substance was estimated to be pKa= 9.8 at 25°C