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PharmaGSID_47330
NOCAS_47330 | DTXSID9047330

Searched by Approved Name: Found 1 result for 'PharmaGSID_47330'.

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Intrinsic Properties

Molecular Formula: C21H15F2N5O

Average Mass: 391.382 g/mol

Monoisotopic Mass: 391.124466 g/mol

Structural Identifiers

IUPAC Name: 2',6-Difluoro-5'-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl][1,1'-biphenyl]-2-carbonitrile

SMILES: CC(C)(O)C1=NC2=NC=C(N2N=C1)C1=CC(=C(F)C=C1)C1=C(C=CC=C1F)C#N

InChI String: InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3

InChIKey: PCZLQMGFNUNVOM-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/DTXSID9047330 (accessed April 22, 2018), PharmaGSID_47330

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.21 (5)

-

2.22

-

1.32 to 3.14

-

Water Solubility

-

6.43e-05 (4)

-

6.41e-06

-

2.65e-06 to 2.42e-04

mol/L

Density

-

1.37 (1)

- - - -

g/cm^3

Melting Point

-

210 (4)

-

209

-

160 to 263

°C

Boiling Point

-

411 (3)

-

331

-

307 to 594

°C

Surface Tension

-

48.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.35e-09 (3)

-

5.46e-10

-

8.78e-11 to 6.42e-09

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

7.43e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

105 (1)

- - - -

cm^3

Molar Volume

-

285 (1)

- - - -

cm^3

Polarizability

-

41.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.21 (5)

2.22

1.32 to 3.14

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.14

Not Available

Not Available

NICEATM

1.32

Not Available

Available

ACD/Labs Consensus

2.22

Not Available

Not Available

ACD/Labs

1.36

Not Available

Not Available

OPERA

3.01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.43e-05 (4)

6.41e-06

2.65e-06 to 2.42e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.01e-05 mol/L

Not Available

Not Available

NICEATM

2.76e-06 mol/L

Not Available

Available

OPERA

2.42e-04 mol/L

OPERA Model Report

Available

TEST

2.65e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37 g/cm^3

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

210 (4)

209

160 to 263

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

256 °C

Not Available

Not Available

NICEATM

160 °C

Not Available

Available

TEST

263 °C

TEST Report

Not Available

OPERA

161 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

411 (3)

331

307 to 594

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

594 °C

Not Available

Not Available

NICEATM

307 °C

Not Available

Available

OPERA

331 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.35e-09 (3)

5.46e-10

8.78e-11 to 6.42e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.78e-11 mmHg

Not Available

Available

TEST

5.46e-10 mmHg

TEST Report

Not Available

OPERA

6.42e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.43e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.43e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

105 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

105 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

285 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

285 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

337 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.76e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.02 (1)

- - - -

days

Bioconcentration Factor

-

11700 (3)

-

36.6

-

16.2 to 34900

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

337 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

337 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.76e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.76e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11700 (3)

36.6

16.2 to 34900

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

34900

Not Available

Available

TEST

36.6

TEST Report

Not Available

OPERA

16.2

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
PharmaGSID_47330
2',6-Difluoro-5'-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl][1,1'-biphenyl]-2-carbonitrile
[1,1'-Biphenyl]-2-carbonitrile, 2',6-difluoro-5'-[3-(1-hydroxy-1-methylethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]-
NOCAS_47330
2',6-difluoro-5'-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]biphenyl-2-carbonitrile
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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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