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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling databases
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (E)-(ethyl N-hydroxyethenecarboximidate).
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (IUPAC name) : (E)-(ethyl N-hydroxyethenecarboximidate)
- Common name : Ethyl N-hydroxyacetimidate, Ethyl Acetohydroximate
- Molecular formula : C4H9NO2
- Molecular weight : 103.12 g/mol
- Smiles notation : C(=N/O)(\OCC)C
- InChl : 1S/C4H9NO2/c1-3-7-4(2)5-6/h6H,3H2,1-2H3
- Substance type : Organic
- Physical state : Liquid
Key result
Type:
log Pow
Partition coefficient:
0.44
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be 0.44.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 0.44

SMILES : O(C(=NO)C)CC

CHEM : Ethanimidic acid, N-hydroxy-, ethyl ester

MOL FOR: C4 H9 N1 O2

MOL WT : 103.12

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911

Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566

Frag | 1 | -OH [hydroxy, nitrogen attach] |-0.0427 | -0.0427

Frag | 1 | -N=C [aliphatic attach] |-0.0010 | -0.0010

Factor| 1 | >C=N-OH [ketoxime] correction |-1.0500 | -1.0500

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 0.4367

Conclusions:
The partition coefficient value of the substance (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be 0.44.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance (E)-(ethyl N-hydroxyethenecarboximidate (CAS no. 10576 -12 -2). The partition coefficient (log Pow) value of the substance (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be 0.44. Based on the estimated value, the test substance (E)-(ethyl N-hydroxyethenecarboximidate) can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from modeling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be 0.44. On the basis of this estimated value, the test substance (E)-(ethyl N-hydroxyethenecarboximidate) can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.44
at the temperature of:
25 °C

Additional information

Based on the available datain a key studyfrom modeling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be 0.44.

In a supporting study from modelling database,the partition coefficient value of the substance (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be 0.89.

Additional study from predicted database indicates that the octanol water partition coefficient (log Pow) value of the substance (E)-(ethyl N-hydroxyethenecarboximidate) was estimated to be 0.773.

Thus, based on the available information, the logPow valueof the test substance (E)-(ethyl N-hydroxyethenecarboximidate) ranges from 0.44 to 0.89, respectively. On the basis of this value, chemical (E)-(ethyl N-hydroxyethenecarboximidate) can be considered to be hydrophilic in nature.