TEST5.1.3 results for DTXCID50362483 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 2-(3,4-dimethoxyphenyl)-N-(1-phenylpropyl)acetamide

Chemical Identifiers

Preferred name: 2-(3,4-dimethoxyphenyl)-N-(1-phenylpropyl)acetamide
DTXSID: DTXSID40411631
DTXCID: DTXCID50362483
CASRN: 445000-01-1
Molecular weight: 313.397

Model Results

Model name: TEST_VP
Model source: TEST5.1.3
Property name: Vapor Pressure
Property description: The pressure exerted by a vapor in thermodynamic equilibrium with the liquid phase in a closed system at a given temperature
N/A
2.04E-08 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-7.20
Group contribution	-9.05
Nearest neighbor	-6.81
Consensus	-7.69

Model Performance

Consensus model statistics
Training (80%)				Test (20%)
R²	RMSE	MAE	Coverage	R²	RMSE	MAE	Coverage
0.97	0.61	0.40	0.98	0.95	0.82	0.50	0.97

Nearest Neighbors from Test Set

Prediction results for nearest neighbors from the test set

Results for entire set vs
results for similar chemicals
Chemicals	MAE*
Entire set	0.50
Similarity coefficient ≥ 0.5	1.14

*Mean absolute error in log10(mmHg)

Color legend
Color	Range*
	SC ≥ 0.9
	0.8 ≤ SC < 0.9
	0.7 ≤ SC < 0.8
	0.6 ≤ SC < 0.7
	0.6 < SC

*SC = similarity coefficient

Neighbor values in **log10(mmHg)**
Test chemical Measured: N/A Predicted: -7.69 2-(3,4-dimethoxyphenyl)-N-(1-phenylpropy...	Similarity: 0.82 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.81 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.79 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.78 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.77 Measured: -7.59 Predicted: -7.26 Fenazaquin
Similarity: 0.76 Measured: -5.62 Predicted: -7.25 Diflumetorim	Similarity: 0.75 Measured: -4.85 Predicted: -6.70 Chlomethoxyfen	Similarity: 0.71 Measured: -12.0 Predicted: -12.1 Flocoumafen	Similarity: 0.71 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.70 Measured: -9.99 Predicted: -7.38 Diphacinone

Nearest Neighbors from Training Set

Prediction results for nearest neighbors from the training set

Results for entire set vs
results for similar chemicals
Chemicals	MAE*
Entire set	0.40
Similarity coefficient ≥ 0.5	0.59

*Mean absolute error in log10(mmHg)

Color legend
Color	Range*
	SC ≥ 0.9
	0.8 ≤ SC < 0.9
	0.7 ≤ SC < 0.8
	0.6 ≤ SC < 0.7
	0.6 < SC

*SC = similarity coefficient

Neighbor values in **log10(mmHg)**
Test chemical Measured: N/A Predicted: -7.69 2-(3,4-dimethoxyphenyl)-N-(1-phenylpropy...	Similarity: 0.83 Measured: -6.76 Predicted: -6.94 Napropamide	Similarity: 0.82 Measured: -8.22 Predicted: -7.58 Fenoxycarb	Similarity: 0.82 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.82 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl	Similarity: 0.80 Measured: -6.08 Predicted: -6.40 Diofenolan
Similarity: 0.79 Measured: -8.23 Predicted: -7.52 Halfenprox	Similarity: 0.79 Measured: -5.92 Predicted: -5.88 2,4,5-T 2-Ethylhexyl	Similarity: 0.79 Measured: -8.06 Predicted: -9.00 Flucythrinate	Similarity: 0.78 Measured: -7.52 Predicted: -5.80 Diphenamid	Similarity: 0.77 Measured: -5.35 Predicted: -5.34 2,4-D-Butotyl