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Physical & Chemical properties

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:
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 acetate
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 acetate
- Molecular formula: C22H29N3O3
- Molecular weight: 383.489 g/mol
- Smiles notation: c1c2nc3ccc(cc3[o+]c2cc(N(CC)CC)c1)N(CC)CC.C(C)(=O)[O-]
- InChl: 1S/C20H26N3O.C2H4O2/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;1-2(3)4/h9-14H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
Key result
Melting / freezing pt.:
308.95 °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 acetate was estimated to be 308.95 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 acetate was predicted.

The melting point of 3,7-bis(diethylamino)phenoxazin-5-ium acetate was estimated to be 308.95 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43, the melting point of 3,7-bis(diethylamino)phenoxazin-5-ium acetate was  estimated to be 308.95 C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
308.95 °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 acetate was predicted.

The melting point of 3,7-bis(diethylamino)phenoxazin-5-ium acetate was estimated to be 308.95 ˚C.