Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

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 computational model developed by USEPA
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
3.078
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The Log Pow of the test chemical was estimated to be 3.0777.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 3.08

SMILES : c12OC4=CC(=N(OC(=O)C)(CC)(CC))C=CC4=C(c3c(C(=O)O)cccc3)c1ccc(N(CC)CC)

c2

CHEM : Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate

MOL FOR: C30 H34 N2 O5

MOL WT : 502.62

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 5 | -CH3 [aliphatic carbon] | 0.5473 | 2.7365

Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644

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

Frag | 5 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.9180

Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280

Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170

Frag | 1 | -O- [oxygen, one aromatic attach] |-0.4664 | -0.4664

Frag | 1 | -COOH [acid, aromatic attach] |-0.1186 | -0.1186

Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505

Frag | 1 | -O-N [oxygen, nitrogen attach] | 0.2352 | 0.2352

Frag | 1 | Olefinic Carbon [two aromatic attach] |-0.4186 | -0.4186

Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 1.7500**| 1.7500

Frag | 1 | =N< [nitrogen +5 valence] |-6.7000**| -6.7000

Factor| 1 | Ring reaction -> ortho to aromatic acid |-0.3425 | -0.3425

Factor| 1 | Fused aliphatic ring unit correction |-0.3421 | -0.3421

Const | | Equation Constant | | 0.2290

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

NOTE | | An estimated coefficient (**) used |

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

Log Kow = 3.0777

Conclusions:
The estimated log POW value of the test substance was 3.0777.
Executive summary:

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 programme, the estimated octanol-water partition coefficient (logPow) of the test substance was 3.0777.

Description of key information

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 programme, the estimated octanol water partition coefficient (logPow) of the test substance was 3.0777.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.078
at the temperature of:
25 °C

Additional information

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 programme, the estimated octanol water partition coefficient (logPow) of the test substance was 3.0777.