Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: use of an acknowledged and reliable calculation method (ACD/LogD Suite)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Test guideline
Guideline:
other: QSAR method: program ACD/LogD Suite
Principles of method if other than guideline:
The ACD/LogD Suite Program (Version 10, Advanced Chemistry Development, Toronto, Canada ) estimates the pHa values of organic chemicals by
using a molecule fragment contribution method.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
ethyl 2-[(diphenylmethylidene)amino]acetate
EC Number:
614-987-6
Cas Number:
69555-14-2
Molecular formula:
C17H17NO2
IUPAC Name:
ethyl 2-[(diphenylmethylidene)amino]acetate

Results and discussion

Dissociating properties:
yes
Dissociation constant
No.:
#1
pKa:
2.3
Temp.:
25 °C

Any other information on results incl. tables

The molecule contains an imino group, which is protonated in the strong acid pH range.

Applicant's summary and conclusion

Conclusions:
The pKa value is calculated as 2.3. The pKa value corresponds to an imino group, which can be protonated in the acid pH range.

The error range is 0.5. Because this value well below the environmental relevant pH range, the accurityof the caalculation is absolute sufficient.