Registration Dossier

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-methylprop-2-enamide

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.