Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
partition coefficient
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: Calculation with EPI SUITE

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2015

Materials and methods

Test guideline
Guideline:
other: Calculation
GLP compliance:
no
Type of method:
other: QSAR-calculation
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
4-nitro-m-xylene
EC Number:
201-947-4
EC Name:
4-nitro-m-xylene
Cas Number:
89-87-2
Molecular formula:
C8H9NO2
IUPAC Name:
2,4-dimethyl-1-nitrobenzene

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
9.91
Temp.:
25 °C

Any other information on results incl. tables

Log Kow(version 1.68 estimate): 2.91

SMILES : N(=O)(=O)c(c(cc(c1)C)C)c1

CHEM : Benzene, 2,4 -dimethyl-1 -nitro-

MOL FOR: C8 H9 N1 O2 MOL WT : 151.17

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE -------+-----+--------------------------------------------+---------+--------

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

Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640

Frag | 1 | -NO2 [nitro, aromatic attach] |-0.1823 | -0.1823

Const | | Equation Constant | | 0.2290

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

Log Kow = 2.9053

Applicant's summary and conclusion