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Methanone, (2,4-diamino-7-phenyl-6-pteridinyl)phenyl-
151648-53-2 | DTXSID40164837

Searched by CAS-RN: Found 1 result for '151648-53-2'.

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Intrinsic Properties

Molecular Formula: C19H14N6O

Average Mass: 342.362 g/mol

Monoisotopic Mass: 342.122909 g/mol

Structural Identifiers

IUPAC Name: (2,4-Diamino-7-phenylpteridin-6-yl)(phenyl)methanone

SMILES: NC1=NC(N)=C2N=C(C(=O)C3=CC=CC=C3)C(=NC2=N1)C1=CC=CC=C1

InChI String: InChI=1S/C19H14N6O/c20-17-15-18(25-19(21)24-17)23-13(11-7-3-1-4-8-11)14(22-15)16(26)12-9-5-2-6-10-12/h1-10H,(H4,20,21,23,24,25)

InChIKey: VGZGTXQZIBKACX-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID40164837 (accessed June 23, 2018), Methanone, (2,4-diamino-7-phenyl-6-pteridinyl)phenyl-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.13 (5)

-

2.23

-

3.29e-01 to 3.26

-

Water Solubility

-

5.24e-04 (4)

-

3.37e-04

-

1.78e-06 to 1.42e-03

mol/L

Density

-

1.46 (2)

-

1.46

-

1.40 to 1.51

g/cm^3

Flash Point

-

357 (2)

-

357

-

347 to 367

°C

Melting Point

-

240 (4)

-

237

-

211 to 274

°C

Boiling Point

-

485 (5)

-

519

-

320 to 683

°C

Surface Tension

-

80.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.56e-11 (4)

-

4.48e-12

-

0.0 to 1.33e-10

mmHg

LogKoa: Octanol-Air

-

9.62 (1)

- - - - -

Henry's Law

-

1.41e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.75 (1)

- - - - -

Molar Refractivity

-

99.3 (1)

- - - -

cm^3

Molar Volume

-

244 (1)

- - - -

cm^3

Polarizability

-

39.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.13 (5)

2.23

3.29e-01 to 3.26

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.01

Not Available

Not Available

NICEATM

3.29e-01

Not Available

Available

ACD/Labs Consensus

2.83

Not Available

Not Available

ACD/Labs

3.26

Not Available

Not Available

OPERA

2.23

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.24e-04 (4)

3.37e-04

1.78e-06 to 1.42e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.84e-04 mol/L

Not Available

Not Available

NICEATM

1.42e-03 mol/L

Not Available

Available

OPERA

2.91e-04 mol/L

OPERA Model Report

Available

TEST

1.78e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.46 (2)

1.46

1.40 to 1.51

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.40 g/cm^3

Not Available

Not Available

TEST

1.51 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

357 (2)

357

347 to 367

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

367 °C

Not Available

Not Available

TEST

347 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

240 (4)

237

211 to 274

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

250 °C

Not Available

Not Available

NICEATM

211 °C

Not Available

Available

TEST

274 °C

TEST Report

Not Available

OPERA

224 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

485 (5)

519

320 to 683

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

581 °C

Not Available

Not Available

NICEATM

323 °C

Not Available

Available

ACD/Labs

683 °C

Not Available

Not Available

TEST

519 °C

TEST Report

Not Available

OPERA

320 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

80.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.56e-11 (4)

4.48e-12

0.0 to 1.33e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.24e-12 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

TEST

5.73e-12 mmHg

TEST Report

Not Available

OPERA

1.33e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.62

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.41e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.41e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.75

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

99.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

99.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

244 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

244 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

39.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

183 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.74e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

40.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.22e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.4 (3)

-

10.6

-

2.57e-03 to 20.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

183 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

183 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.74e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

40.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

40.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.22e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.4 (3)

10.6

2.57e-03 to 20.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.57e-03

Not Available

Available

TEST

20.7

TEST Report

Not Available

OPERA

10.6

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methanone, (2,4-diamino-7-phenyl-6-pteridinyl)phenyl-
(2,4-Diamino-7-phenylpteridin-6-yl)(phenyl)methanone
151648-53-2 Active CAS-RN
NSC 280432
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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