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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
Henry's law constant
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: Accepted calculation method

Data source

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

Materials and methods

Principles of method if other than guideline:
Calculation using EpWin v4.10 HenryWin v3.20
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
N-(hydroxymethyl)methacrylamide
EC Number:
213-086-1
EC Name:
N-(hydroxymethyl)methacrylamide
Cas Number:
923-02-4
Molecular formula:
C5H9NO2
IUPAC Name:
N-(hydroxymethyl)-2-methylacrylamide

Results and discussion

Henry's Law constant H
H:
0 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: Bond method (standard atmospheric pressure assumed)

Any other information on results incl. tables

HENRYWIN (v3.20) Program Results:

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

Bond Est : 1.48E-011 atm-m3/mole (1.50E-006 Pa-m3/mole)

Group Est: Incomplete

SMILES : O=C(NCO)C(=C)C

CHEM : 2-Propenamide, N-(hydroxymethyl)-2-methyl-

MOL FOR: C5 H9 N1 O2

MOL WT : 115.13

--------------------------- HENRYWIN v3.20 Results --------------------------

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

HYDROGEN | 5 Hydrogen to Carbon (aliphatic) Bonds | | -0.5984

HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds | | -0.2010

HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318

HYDROGEN | 1 Hydrogen to Nitrogen Bonds | | 1.2835

FRAGMENT | 1 C-Cd | | 0.0635

FRAGMENT | 1 C-N | | 1.3010

FRAGMENT | 1 C-O | | 1.0855

FRAGMENT | 1 Cd-CO | | 1.9260

FRAGMENT | 1 CO-N | | 2.4261

FRAGMENT | 1 Cd=Cd | | 0.0000

FACTOR | 1 -N-C-O- group | | -1.3000

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 9.218

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

HENRYs LAW CONSTANT at 25 deg C = 1.48E-011 atm-m3/mole

= 6.05E-010 unitless

= 1.50E-006 Pa-m3/mole

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

| 1 Cd (C)(CO) | ESTIMATE | 0.10

| 1 CH3 (X) | | -0.62

| 1 Cd-H2 | | -0.41

| 1 O-H (C) | | 4.45

| MISSING Value for: CO (N)(Cd)

| MISSING Value for: NH (C)(CO)

| MISSING Value for: CH2 (O)(N)

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 3.52

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

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.075E-006 atm-m3/mole (5.142E-001 Pa-m3/mole)

VP: 20.1 mm Hg (source: MPBPVP)

WS: 6E+005 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
N-(hydroxymethyl) methacrylamide has a Henry constant of 0.0000015 Pa m³/mol and, hence, very low volatility.
Executive summary:

N-(hydroxymethyl) methacrylamide has a Henry constant of 0.0000015 Pa m³/mol and, hence, very low volatility.