1-chloro-2-nitrobenzene

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

other information

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method

Data source

Reference

Reference 1

Reference Type:

other company data

Title:

Unnamed

Year:

2009

Report date:

2009

Reference 2

Reference Type:

secondary source

Title:

1-Chloro-2-nitrobenzene CAS: 88-73-3, SIDS Initial Assessment Report

Author:

OECD

Year:

2001

Bibliographic source:

UNEP publications

Materials and methods

Principles of method if other than guideline:

HENRYWIN v.3.10, 2000, Group and Bond-Method

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-chloro-2-nitrobenzene

EC Number:

201-854-9

EC Name:

1-chloro-2-nitrobenzene

Cas Number:

88-73-3

Molecular formula:

C6H4ClNO2

IUPAC Name:

1-chloro-2-nitrobenzene

Details on test material:

- Analytical purity: not applicable
SMILES : N(=0) (=0) c(c(ccc1)CL)c1
CHEM : Benzene, 1-chloro-2-nitro-
MOL FOR: C6 H4 CL1 N1 O2
MOL WT : 157.56

Results and discussion

Any other information on results incl. tables

BondEst : 1.58E-005 atm m3/mole (1.6 Pa m³/mole)

GroupEst: 3.79E-005 atm m3/mole (3.8 Pa m³/mole)

OECD SIDS (2001):

The Henry constant calculated by the SIDS' authors is 1.43 Pa m³ mol-1 which is arround the magnitude of the Lanxess' calculations.