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EC number: 229-904-5 | CAS number: 6829-22-7
Validity of the model:
1. Defined Endpoint: Vapour pressure
2. Unambigous algorithm: The modified Grain method equation was used for calculation.
3. Applicability domain: Because an experimental melting point is available for 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one the applicablity domain is just described by the molecular weight range. With a molecular weight of 320.35 g/mole the substance is within the applicable range of 16 - 943 g/mole.
4. Statistical characteristics: Correlation coefficient of the total test set is r2= 0.949.
5. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.
Adequacy of prediction: The result for 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
The vapour pressure of 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental melting point of 257 °C was taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 1.36E-9 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
The QSAR determination of the vapour pressure of 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 1.36E-9 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
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