Registration Dossier

Diss Factsheets

Physical & Chemical properties

Melting point / freezing point

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
melting point/freezing point
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling database developed by USEPA
Qualifier:
according to guideline
Guideline:
other: as mentioned below
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Melting point of chemical
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Specific details on test material used for the study:
- Name of test material: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine
- Molecular formula :C13H18Cl2N2
- Molecular weight :273.205 g/mol
- Smiles notation : N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl
- InChl : 1S/C13H18Cl2N2/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13/h1,3-4,11H,2,5-10H2
- Substance type:Organic
- Physical state:Solid
Key result
Melting / freezing pt.:
ca. 123.86 °C
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43,the melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 123.86 degree C
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was predicted.

The melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 123.86 degree C

Description of key information

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was predicted.

The melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 123.86 degree C

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
123.86 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was predicted.

The melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be 123.86 degree C.

In Other supporting study Melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was predicted using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model based on PaDEL descriptors and from NICEATM models.

The Melting point of chemical 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine was estimated to be in the range of 117 degree C to 142 degree C,and the selected key study value lies in the range as mentioned.