TEST5.1.3 results for DTXCID00124159 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 4-Morpholineethanamine, N-(4,5-dimethoxy-2-nitrophenyl)-

Chemical Identifiers

Preferred name: 4-Morpholineethanamine, N-(4,5-dimethoxy-2-nitrophenyl)-
DTXSID: DTXSID70201668
DTXCID: DTXCID00124159
CASRN: 53486-20-7
Molecular weight: 311.338

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
1.86E-08 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-7.71
Group contribution	-8.43
Nearest neighbor	-7.05
Consensus	-7.73

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	0.89

*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: -7.73 4-Morpholineethanamine, N-(4,5-dimethoxy...	Similarity: 0.81 Measured: -4.85 Predicted: -6.70 Chlomethoxyfen	Similarity: 0.78 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.74 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.71 Measured: -5.62 Predicted: -7.25 Diflumetorim	Similarity: 0.70 Measured: -5.00 Predicted: -6.47 Benalaxyl
Similarity: 0.68 Measured: -7.59 Predicted: -7.26 Fenazaquin	Similarity: 0.68 Measured: -4.19 Predicted: -5.35 Benfluralin	Similarity: 0.67 Measured: -3.64 Predicted: -3.51 2,4-D isopropyl ester	Similarity: 0.66 Measured: -7.53 Predicted: -7.54 Furathiocarb	Similarity: 0.65 Measured: -8.82 Predicted: -8.89 Es-fenvalerate

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	0.28

*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: -7.73 4-Morpholineethanamine, N-(4,5-dimethoxy...	Similarity: 0.78 Measured: -8.41 Predicted: -8.61 Chloroxuron	Similarity: 0.77 Measured: -5.35 Predicted: -5.34 2,4-D-Butotyl	Similarity: 0.77 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl	Similarity: 0.77 Measured: -6.70 Predicted: -6.65 Oxyfluorfen	Similarity: 0.77 Measured: -6.76 Predicted: -6.94 Napropamide
Similarity: 0.77 Measured: -5.82 Predicted: -5.78 2,4,5-T-butotyl	Similarity: 0.77 Measured: -7.00 Predicted: -6.98 Bifenox	Similarity: 0.76 Measured: -8.22 Predicted: -7.58 Fenoxycarb	Similarity: 0.76 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.75 Measured: -6.08 Predicted: -6.40 Diofenolan