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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:
key 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 limited documentation / justification
Justification for type of information:

Bond Est : 7.22E-019 atm-m3/mole (7.31E-014 Pa-m3/mole)
Group Est: Incomplete

SMILES : O=C(NC1CC(CNC(=O)N(C)C)(C)CC(C1)(C)C)N(C)C
CHEM : Urea, N'-[3-[[[(dimethylamino)carbonyl]amino]methyl]-3,5,5-trimethylc
yclohexyl]-N,N-dimethyl-
MOL FOR: C16 H32 N4 O2
MOL WT : 312.46
--------------------------- HENRYWIN v3.21 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 30 Hydrogen to Carbon (aliphatic) Bonds | | -3.5903
HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670
FRAGMENT | 10 C-C | | 1.1630
FRAGMENT | 6 C-N | | 7.8060
FRAGMENT | 4 CO-N | | 9.7044
FACTOR | * Two or more N-CO bonds | | -3.2000
FACTOR | 2 -N-CO-N- (urea) | | 2.0800
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 16.530
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 7.22E-019 atm-m3/mole
= 2.95E-017 unitless
= 7.31E-014 Pa-m3/mole

--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 7 CH3 (X) | | -4.34
| 3 CH2 (C)(C) | | -0.45
| 1 CH2 (C)(N) | | -0.08
| 2 C (C)(C)(C)(C) | | 1.42
| MISSING Value for: CO (N)(N)
| MISSING Value for: NH (C)(CO)
| MISSING Value for: CH (C)(C)(N)
| MISSING Value for: NH (CO)(C)
| MISSING Value for: CO (N)(N)
| MISSING Value for: N (C)(C)(CO)
| MISSING Value for: N (C)(C)(CO)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | -3.45
--------+-----------------------------------------------+------------+--------

Qualifier:
no guideline available
Key result
H:
0 dimensionless
Temp.:
25 °C
Atm. press.:
1 013 hPa
H:
0 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Conclusions:
Henry's Law constant for IPDI-Uron, calculated by QSAR, is 2.95e-17 (dimensionless)
Executive summary:

Henry's Law constant for IPDI-Uron, calculated by QSAR, is 2.95e-17 (dimensionless)

Description of key information

Henry's Law constant for IPDI-Uron, calculated by QSAR, is 2.95e-17 (dimensionless)

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0
at the temperature of:
25 °C

Additional information