2-[(3,5-dimethyl pyrazolyl)carbamoyl]ethyl methacrylate

Boiling point

Administrative data

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Jun 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

thermal stability

Type of information:

experimental study

Adequacy of study:

other information

Study period:

19 Jun 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Qualifier:

no guideline followed

Principles of method if other than guideline:

Preliminary test to determine if boiling point should be determined at reduced pressure. Test performed using ARC (Accelerating Rate Calorimeter).

GLP compliance:

no

Key result

Operating temp.:

>= 40 - <= 400 °C

Start temperature of exothermic reaction: 96.1 °C

Exothermic reaction of the test item would result in the polymerization of the sample compound. The start temperature of exothermic reaction is almost the same as the boiling temperature.

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

supporting study

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:

1. SOFTWARE
EPI Suite version 4.11

2. MODEL (incl. version number)
Mpbpwin v. 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model estimates the normal boiling point using an adaptation of the Stein and Brown method (S.E. Stein and R.L. Brown, Estimation of normal boiling points from group contributions, 1994, J. Chem. Inf. Comput. Sci. 34: 581-7). Mpbpwin incorporates additional extensions to Stein and Brown method such as new group contributions and correction factors for specific types of compounds. The original training and validation set statistics are not available, the model performance were tested on a test set of 5890 compounds, resulting in a correlation coefficient (R²) of 0.935.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Boiling pt.:

405.43 °C

Atm. press.:

101.3 kPa

QSAR result; no information is given on decomposition and decomposition temperature. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Results used for calculation

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

TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

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

Group |  3  |  -CH3              |   21.98  |   65.94

Group |  2  |  -CH2-             |   24.22  |   48.44

Group |  1  |  =CH2              |   16.44  |   16.44

Group |  1  |  =C<               |   23.58  |   23.58

Group |  1  |  -COO- (ester)     |   78.85  |   78.85

Group |  1  |  CH (aromatic)     |   28.53  |   28.53

Group |  2  |  -C (aromatic)     |   30.76  |   61.52

Group |  1  |  -C(=O)NH-         |  225.09  |  225.09

Group |  2  |  N (aromatic)      |   39.88  |   79.76

  *   |     |  Equation Constant |          |  198.18

=============+====================+==========+=========

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  826.33

RESULT- corr |  BOILING POINT in deg Kelvin  |  678.59

            |  BOILING POINT in deg C       |  405.43

-------------------------------------------------------

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

other: BS 4591 (Method for Determination of Distillation Characteristics of Organic Liquids)

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

Test guideline 3

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling Point)

GLP compliance:

no

Type of method:

distillation method

Test material

Test material information

Constituent 1

Reference substance name:

2-[(3,5-dimethyl-1H-pyrazole-1-carbonyl)amino]ethyl 2-methylprop-2-enoate

EC Number:

680-413-6

Cas Number:

217437-44-0

Molecular formula:

C12H17N3O3

IUPAC Name:

2-[(3,5-dimethyl-1H-pyrazole-1-carbonyl)amino]ethyl 2-methylprop-2-enoate

Results and discussion

Boiling point

Key result

Boiling pt.:

79.3 °C

Atm. press.:

0.048 kPa

Applicant's summary and conclusion

Conclusions:

The boiling point of the substance at reduced pressure (0.048 kPa) has been determined to be 79.3 °C.

Executive summary:

The substance showed an exothermic reaction starting at 96.1 °C. For this reason, the boiling temperature was measured at reduced pressure.

The boiling point was further estimated using a QSAR model (EPI Suite v4.11/ Mpbpwin v1.43). The predicted value (405.43 °C at 101.3 kPa) support a high boiling point of the substance at normal conditions.