cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol

Melting point / freezing point

Administrative data

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

30 September 2015 - 14 January 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7200 (Melting Point / Melting Range)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

differential scanning calorimetry

Test material

Test material information

Constituent 1

Reference substance name:

cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol

EC Number:

267-747-4

EC Name:

cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol

Cas Number:

67914-85-6

Molecular formula:

C13H13Cl2N3O3

IUPAC Name:

(+-)-cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol

Test material form:

solid: particulate/powder

Details on test material:

- Name of test material (as cited in study reports): JNJ-16466970-AAA (T001207)
- Physical state: solid
- Appearance: white powder

Specific details on test material used for the study:

- Batch n°: I14JB4160
- Analytical purity: 100.6% (base titration)
- Expiration date: 13 October 2020
- Storage condition: at room temperature

Results and discussion

Melting / freezing point

Key result

Melting / freezing pt.:

135.6 °C

Atm. press.:

1 013.25 hPa

Decomposition:

yes

Remarks:

A black molten residue remained after the preliminary and main test, indicating reaction and/or decomposition.

Decomp. temp.:

>= 300 °C

Any other information on results incl. tables

Preliminary test

From the TGA curve it could be derived that the weight of the sample decreased significantly at 275°C. At 367°C the sample weight has decreased by 25%. After the experiment, a black molten residue remained in the sample container (original colour: white). The change of the colour indicated reaction and/or decomposition of the test item.

Main tests

In order to determine the melting more precisely, the DSC curve with a heating rate of 20°C/min showed an endothermic peak between 100°C and 150°C. The extrapolated onset temperature of the peak was 135.51°C. The effect was most likely obtained due to melting.

An exothermic peak was observed from 300°C due to reaction and/or decomposition of the test item. After the experiment, a black molten residue remained. To investigate the melting peak between 100°C and 150°C, repeated heating cycles were applied. The extrapolated onset temperature of the melting peak was 135.53°C (Experiment 2) and 135.65°C (Experiment 3). The melting temperature of T001207 was determined as the average melting temperature obtained from Experiment 1, Experiment 2 and Experiment 3 and equals 135.6°C (408.7K).

Applicant's summary and conclusion

Conclusions:

The melting temperature of JNJ-16466970-AAA (T001207) was determined at 135.6°C (408.7K) by using DSC.