Registration Dossier
Registration Dossier
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EC number: 609-724-7 | CAS number: 39605-45-3
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The calculation was using the scientific authoritative software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- SciFinder – Predicted Property Values
- Bibliographic source:
- REGISTRY (Copyright (C)2013 ACS) cited in SciFinder Database; online query 23.01.2013
- Report date:
- 2013
Materials and methods
- Principles of method if other than guideline:
- The calculation was using ACD/Labs software V11.02 ( ©1994-2013 ACD/Labs) cited in SciFinder Database
- GLP compliance:
- no
Test material
- Reference substance name:
- N2,N2,N4,N4-tetrabutyl-6-chloro-1,3,5-triazine-2,4-diamine
- EC Number:
- 609-724-7
- Cas Number:
- 39605-45-3
- Molecular formula:
- C19 H36 Cl N5
- IUPAC Name:
- N2,N2,N4,N4-tetrabutyl-6-chloro-1,3,5-triazine-2,4-diamine
- Details on test material:
- - Substance type: organic
- Physical state: liquid
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 3.3
- Temp.:
- 25 °C
- Remarks on result:
- other: ± 0.50; most basic
Applicant's summary and conclusion
- Conclusions:
- The dissociation constant was calculated to be pKa=3.3 at 25°C
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