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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2008
Report date:
2008

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
The dissociation constant (pKa) of Fenbuconazole was calculated using Advanced Chemistry Development Inc. pKa DB software (V 6.0, Build 6.11). The software provides the approximated apparent pKa value using algorithms contained in the software.
GLP compliance:
no
Remarks:
This report does not include results of experimental research; therefore, it was not subject to Good Laboratory Practice Standards
Other quality assurance:
other: No Quality Assurance activities were conducted on this study

Test material

1
Chemical structure
Reference substance name:
4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile
EC Number:
406-140-2
EC Name:
4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile
Cas Number:
114369-43-6
Molecular formula:
C19H17ClN4
IUPAC Name:
4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile
Test material form:
solid
Remarks:
White solid

Results and discussion

Dissociating properties:
yes
Dissociation constant
No.:
#1
pKa:
2.34
Remarks on result:
not measured/tested
Remarks:
pKa was calculated

Applicant's summary and conclusion

Conclusions:
The calculated pKa of Fenbuconazole was 2.34 ± 0.10.