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Environmental fate & pathways

Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2021
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 adequate and reliable documentation / justification
Justification for type of information:
calculation with "Henrywin v3.21" is an appropriate way to develop Henry law constant
Qualifier:
no guideline available
Principles of method if other than guideline:
QSAR calculation without guideline; calculation done by "Henrywin v3.21" as of April 2015
GLP compliance:
no
Key result
H:
ca. 0 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa

SMILES : c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2F)CL)OC(C(C(F)(F)F)F)(F)F)CL)F
CHEM :
MOL FOR: C17 H7 CL2 F9 N2 O3
MOL WT : 529.15
--------------------------- HENRYWIN v3.21 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 1 Hydrogen to Carbon (aliphatic) Bonds | | -0.1197
HYDROGEN | 4 Hydrogen to Carbon (aromatic) Bonds | | -0.6172
HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670
FRAGMENT | 2 C-C | | 0.2326
FRAGMENT | 1 C-O | | 1.0855
FRAGMENT | 6 C-F | | -2.5106
FRAGMENT | 12 Car-Car | | 3.1657
FRAGMENT | 2 Car-CL | | -0.0482
FRAGMENT | 1 Car-CO | | 1.2387
FRAGMENT | 3 CO-N | | 7.2783
FRAGMENT | 1 Car-N | | 0.7304
FRAGMENT | 3 Car-F | | -0.6641
FRAGMENT | 1 Car-O | | 0.3473
FACTOR | * Two or more N-CO bonds | | -3.2000
FACTOR | 1 -N-CO-N-CO- | | -0.9200
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 8.566
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 6.65E-011 atm-m3/mole
= 2.72E-009 unitless
= 6.74E-006 Pa-m3/mole


--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 C (C)(F)(F)(F) | ESTIMATE | -1.00
| 1 Car (N)(Car)(Car) | ESTIMATE | -0.50
| 4 Car-H (Car)(Car) | | 0.44
| 2 Car (Car)(Car)(CL) | | 0.36
| 1 Car (Car)(Car)(O) | | -0.43
| 1 Car (Car)(Car)(CO) | | -0.84
| 1 O (C)(Car) | | 1.25
| 3 Car (Car)(Car)(F) | ESTIMATE | -1.02
| MISSING Value for: CO (N)(Car)
| MISSING Value for: NH (CO)(CO)
| MISSING Value for: CO (N)(N)
| MISSING Value for: NH (Car)(CO)
| MISSING Value for: C (C)(F)(F)(O)
| MISSING Value for: CH (C)(F)(C)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | -1.74
--------+-----------------------------------------------+------------+--------

Conclusions:
Henry Law constant is 6.74 exp -6 Pa-m3/mole at °C
Executive summary:

Henry Law constant is 6.74 exp -6 Pa-m3/mole at °C was calculated with QSAR

Description of key information

Henry Law constant calculated by QSAR is 6.74 exp -6 at 20°C

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0
at the temperature of:
20 °C

Additional information