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Physical & Chemical properties

Dissociation constant

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Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test material

Constituent 1
Chemical structure
Reference substance name:
1,3-dibutyl-2-thiourea
EC Number:
203-674-6
EC Name:
1,3-dibutyl-2-thiourea
Cas Number:
109-46-6
Molecular formula:
C9H20N2S
IUPAC Name:
1,3-dibutylthiourea

Results and discussion

Dissociation constantopen allclose all
No.:
#1
pKa:
-0.96
Remarks on result:
other: Basic pKa (Chemaxon)
No.:
#2
pKa:
16.5
Remarks on result:
other: (Q) Acidic pKa (Chemaxon)

Applicant's summary and conclusion

Conclusions:
According to the QSAR provide by the OECD toolbox, Pka of DBTU are -0.96 and 16.5. So DBTU is the only stabile product (no basic/acidic species in water solution).