Registration Dossier

Diss Factsheets

Physical & Chemical properties

Dissociation constant

Currently viewing:

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: Accepted calculation method

Data source

Reference
Reference Type:
other: calculation method
Title:
Unnamed
Year:
2007
Report date:
2007

Materials and methods

Test guideline
Guideline:
other: accepted calculation method
Principles of method if other than guideline:
calculated with SPARC program (v3.1, release Jan 2007)
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2-ethylhex-2-enal
EC Number:
211-448-3
EC Name:
2-ethylhex-2-enal
Cas Number:
645-62-5
Molecular formula:
C8H14O
IUPAC Name:
2-ethylhex-2-enal

Results and discussion

Dissociating properties:
no

Any other information on results incl. tables

Only one molecular species of the substance (shown as SMILES codes)  occurs in the range of pH 0 to pH 14:

1 O=CC(=CCCC)CC (uncharged molecule)

Applicant's summary and conclusion