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EC number: 254-529-9 | CAS number: 39577-43-0
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- 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
Reference
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.
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