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Melting point / freezing point

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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: Estimated data
Principles of method if other than guideline:
MPBPVP v1.43 was used to estimate the Melting point of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
GLP compliance:
not specified
Type of method:
other: Estimated by calculation
Specific details on test material used for the study:
- Name of test material (IUPAC name): 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
- Molecular formula: C40H52Cl4N6O2Zn
- Molecular weight: 856.093 g/mol
- Smiles notation: [o+]1c2cc(ccc2nc2ccc(N(CC)CC)cc12)N(CC)CC.[Zn+2].[ClH-].[ClH-].[ClH-].[ClH-].[o+]1c2cc(ccc2nc2c1cc(cc2)N(CC)CC)N(CC)CC
- InChl: 1S/2C20H26N3O.4ClH.Zn/c2*1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;;;;;/h2*9-14H,5-8H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
- Substance type: Organic
- Physical state: Solid
Key result
Melting / freezing pt.:
182.64 °C
Decomposition:
no
Sublimation:
no
Remarks on result:
other: Estimated value
Conclusions:
Based on prediction done using MPBPVP v1.43, the melting point of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was estimated to be 182.64 Deg C.
Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was predicted.

The melting point of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was estimated to be 182.64 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43, the melting point of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was  estimated to be 182.64 Deg C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
182.64 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43,the melting point of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was predicted.

The melting point of 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) was estimated to be 182.64 ˚C.