Registration Dossier
Registration Dossier
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EC number: 240-941-6 | CAS number: 16898-52-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
- GLP compliance:
- not specified
- Type of method:
- calculation method (fragments)
- Remarks:
- EPI-Suite 4.11
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.36
- Temp.:
- 20 °C
- pH:
- 7
- Conclusions:
- The Log Kow of the test material is estimated to be 3.36 according to KOWWIN (v.1.68) in EPI-Suite (v.4.11).
Reference
SMILES : N(CCC(C1)CCCC(CCNC2)C2)C1
CHEM : Piperidine, 4,4 -(1,3-propanediyl)bis-
MOL FOR: C13 H26 N2
MOL WT : 210.37
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 3.36
SMILES : N(CCC(C1)CCCC(CCNC2)C2)C1
CHEM : Piperidine, 4,4 -(1,3-propanediyl)bis-
MOL FOR: C13 H26 N2
MOL WT : 210.37
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 2 | -NH- [aliphatic attach] |-1.4962 | -2.9924
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.3615
Description of key information
3.36 (est.)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.36
- at the temperature of:
- 20 °C
Additional information
Estimated using KOWWIN v1.68 in EPI-Suite v4.11
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
