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1-(3-aminophenyl)-5-mercaptotatrazole
23249-96-9 | DTXSID80388515

Searched by Approved Name: Found 1 result for '1-(3-AMINOPHENYL)-5-MERCAPTOTETRAZOLE'.

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Intrinsic Properties

Molecular Formula: C7H7N5S

Average Mass: 193.23 g/mol

Monoisotopic Mass: 193.042216 g/mol

Structural Identifiers

IUPAC Name: 1-(3-Aminophenyl)-1,2-dihydro-5H-tetrazole-5-thione

SMILES: NC1=CC(=CC=C1)N1NN=NC1=S

InChI String: InChI=1S/C7H7N5S/c8-5-2-1-3-6(4-5)12-7(13)9-10-11-12/h1-4H,8H2,(H,9,11,13)

InChIKey: RGALEZGQSYLWSN-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/DTXSID80388515 (accessed April 24, 2018), 1-(3-aminophenyl)-5-mercaptotatrazole

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

-

6.15e-01 (4)

-

8.86e-01

-

-0.624 to 1.31

-

Water Solubility

-

1.49e-03 (3)

-

7.29e-04

-

8.40e-05 to 3.65e-03

mol/L

Density

-

1.56 (2)

-

1.56

-

1.49 to 1.63

g/cm^3

Flash Point

-

163 (2)

-

163

-

160 to 167

°C

Melting Point

-

204 (3)

-

202

-

192 to 219

°C

Boiling Point

-

320 (3)

-

327

-

292 to 340

°C

Surface Tension

-

71.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.96e-05 (3)

-

1.74e-06

-

1.11e-10 to 8.72e-05

mmHg

LogKoa: Octanol-Air

-

7.78 (1)

- - - - -

Henry's Law

-

1.31e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.83 (1)

- - - - -

Molar Refractivity

-

52.1 (1)

- - - -

cm^3

Molar Volume

-

119 (1)

- - - -

cm^3

Polarizability

-

20.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.15e-01 (4)

8.86e-01

-0.624 to 1.31

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.31

Not Available

Available

ACD/Labs Consensus

4.96e-01

Not Available

Not Available

ACD/Labs

-0.624

Not Available

Not Available

OPERA

1.28

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.49e-03 (3)

7.29e-04

8.40e-05 to 3.65e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.40e-05 mol/L

Not Available

Available

OPERA

3.65e-03 mol/L

OPERA Model Report

Available

TEST

7.29e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.56 (2)

1.56

1.49 to 1.63

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63 g/cm^3

Not Available

Not Available

TEST

1.49 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

163 (2)

163

160 to 167

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 °C

Not Available

Not Available

TEST

167 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

204 (3)

202

192 to 219

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

192 °C

Not Available

Available

OPERA

219 °C

OPERA Model Report

Available

TEST

202 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

320 (3)

327

292 to 340

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

292 °C

Not Available

Available

ACD/Labs

340 °C

Not Available

Not Available

OPERA

327 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

71.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.96e-05 (3)

1.74e-06

1.11e-10 to 8.72e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.74e-06 mmHg

Not Available

Available

ACD/Labs

8.72e-05 mmHg

Not Available

Not Available

OPERA

1.11e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.78

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.31e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.83 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.83

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

52.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

119 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

119 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

55.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.13e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.88 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.90e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.67 (3)

-

2.47

-

2.20 to 6.35

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

55.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

55.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.13e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.13e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.88 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.90e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.90e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.67 (3)

2.47

2.20 to 6.35

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.47

Not Available

Available

OPERA

2.20

OPERA Model Report

Available

TEST

6.35

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-(3-aminophenyl)-5-mercaptotatrazole
1-(3-Aminophenyl)-1,2-dihydro-5H-tetrazole-5-thione
5H-Tetrazole-5-thione, 1-(3-aminophenyl)-1,2-dihydro-
23249-96-9 Active CAS-RN
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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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