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N,1-Diphenyl-1H-tetraazol-5-amine
64287-36-1 | DTXSID60214505

Searched by CAS-RN: Found 1 result for '64287-36-1'.

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Intrinsic Properties

Molecular Formula: C13H11N5

Average Mass: 237.266 g/mol

Monoisotopic Mass: 237.101445 g/mol

Structural Identifiers

IUPAC Name: N,1-Diphenyl-1H-tetrazol-5-amine

SMILES: N(C1=NN=NN1C1=CC=CC=C1)C1=CC=CC=C1

InChI String: InChI=1S/C13H11N5/c1-3-7-11(8-4-1)14-13-15-16-17-18(13)12-9-5-2-6-10-12/h1-10H,(H,14,15,17)

InChIKey: FJTDLZAMFPCHCY-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/DTXSID60214505 (accessed June 21, 2018), N,1-Diphenyl-1H-tetraazol-5-amine

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

-

2.36 (5)

-

2.43

-

1.60 to 2.97

-

Water Solubility

-

7.77e-04 (4)

-

4.03e-04

-

1.81e-04 to 2.12e-03

mol/L

Density

-

1.27 (2)

-

1.27

-

1.26 to 1.28

g/cm^3

Flash Point

-

200 (2)

-

200

-

190 to 209

°C

Melting Point

-

169 (4)

-

174

-

132 to 198

°C

Boiling Point

-

368 (5)

-

371

-

313 to 422

°C

Surface Tension

-

54.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.25e-07 (4)

-

1.22e-07

-

7.64e-09 to 2.49e-07

mmHg

LogKoa: Octanol-Air

-

11.0 (1)

- - - - -

Henry's Law

-

3.84e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

71.0 (1)

- - - -

cm^3

Molar Volume

-

186 (1)

- - - -

cm^3

Polarizability

-

28.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.36 (5)

2.43

1.60 to 2.97

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.04

Not Available

Not Available

NICEATM

1.60

Not Available

Available

ACD/Labs Consensus

2.43

Not Available

Not Available

ACD/Labs

2.97

Not Available

Not Available

OPERA

2.74

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.77e-04 (4)

4.03e-04

1.81e-04 to 2.12e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.12e-03 mol/L

Not Available

Not Available

NICEATM

2.76e-04 mol/L

Not Available

Available

OPERA

1.81e-04 mol/L

OPERA Model Report

Available

TEST

5.30e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.26 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

200 (2)

200

190 to 209

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

209 °C

Not Available

Not Available

TEST

190 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (4)

174

132 to 198

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

161 °C

Not Available

Not Available

NICEATM

198 °C

Not Available

Available

OPERA

186 °C

OPERA Model Report

Available

TEST

132 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

368 (5)

371

313 to 422

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

391 °C

Not Available

Not Available

NICEATM

344 °C

Not Available

Available

ACD/Labs

422 °C

Not Available

Not Available

OPERA

313 °C

OPERA Model Report

Available

TEST

371 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.25e-07 (4)

1.22e-07

7.64e-09 to 2.49e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.10e-08 mmHg

Not Available

Available

ACD/Labs

2.49e-07 mmHg

Not Available

Not Available

OPERA

1.93e-07 mmHg

OPERA Model Report

Available

TEST

7.64e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.0

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.84e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.84e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

71.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

186 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

237 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.09e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

16.0 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.54e-01 (1)

- - - -

days

Bioconcentration Factor

-

21.5 (3)

-

2.70

-

9.32e-01 to 61.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

237 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

237 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.09e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.09e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

16.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16.0 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.54e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.54e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

21.5 (3)

2.70

9.32e-01 to 61.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.32e-01

Not Available

Available

OPERA

2.70

OPERA Model Report

Available

TEST

61.0

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N,1-Diphenyl-1H-tetraazol-5-amine
N,1-Diphenyl-1H-tetrazol-5-amine
1H-Tetrazol-5-amine, N,1-diphenyl-
64287-36-1 Active CAS-RN
NSC 338121
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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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