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Pyridine, 4-((3-((1-methyl-1H-tetrazol-5-yl)thio)propyl)thio)-
80087-02-1 | DTXSID90230071

Searched by CAS-RN: Found 1 result for '80087-02-1'.

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Intrinsic Properties

Molecular Formula: C10H13N5S2

Average Mass: 267.37 g/mol

Monoisotopic Mass: 267.061238 g/mol

Structural Identifiers

IUPAC Name: 4-({3-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]propyl}sulfanyl)pyridine

SMILES: CN1N=NN=C1SCCCSC1=CC=NC=C1

InChI String: InChI=1S/C10H13N5S2/c1-15-10(12-13-14-15)17-8-2-7-16-9-3-5-11-6-4-9/h3-6H,2,7-8H2,1H3

InChIKey: OMHHOYKQSMBZOO-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/DTXSID90230071 (accessed July 22, 2018), Pyridine, 4-((3-((1-methyl-1H-tetrazol-5-yl)thio)propyl)thio)-

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

-

1.74 (5)

-

1.66

-

1.58 to 2.05

-

Water Solubility

-

1.06e-03 (4)

-

6.89e-04

-

1.76e-04 to 2.69e-03

mol/L

Density

-

1.34 (2)

-

1.34

-

1.30 to 1.38

g/cm^3

Flash Point

-

228 (2)

-

228

-

215 to 241

°C

Melting Point

-

135 (4)

-

128

-

120 to 164

°C

Boiling Point

-

370 (4)

-

356

-

293 to 475

°C

Surface Tension

-

57.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.68e-06 (4)

-

3.04e-07

-

3.57e-09 to 6.10e-06

mmHg

LogKoa: Octanol-Air

-

9.05 (1)

- - - - -

Henry's Law

-

2.37e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.70 (1)

- - - - -

Molar Refractivity

-

75.1 (1)

- - - -

cm^3

Molar Volume

-

194 (1)

- - - -

cm^3

Polarizability

-

29.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.74 (5)

1.66

1.58 to 2.05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.66

Not Available

Not Available

NICEATM

2.05

Not Available

Available

ACD/Labs Consensus

1.62

Not Available

Not Available

ACD/Labs

1.58

Not Available

Not Available

OPERA

1.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.06e-03 (4)

6.89e-04

1.76e-04 to 2.69e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.69e-03 mol/L

Not Available

Not Available

NICEATM

1.76e-04 mol/L

Not Available

Available

OPERA

5.78e-04 mol/L

OPERA Model Report

Available

TEST

8.00e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (2)

1.34

1.30 to 1.38

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

228 (2)

228

215 to 241

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

241 °C

Not Available

Not Available

TEST

215 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

135 (4)

128

120 to 164

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

164 °C

Not Available

Not Available

NICEATM

127 °C

Not Available

Available

OPERA

129 °C

OPERA Model Report

Available

TEST

120 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (4)

356

293 to 475

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

396 °C

Not Available

Not Available

NICEATM

293 °C

Not Available

Available

ACD/Labs

475 °C

Not Available

Not Available

OPERA

315 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.68e-06 (4)

3.04e-07

3.57e-09 to 6.10e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.10e-06 mmHg

Not Available

Available

ACD/Labs

3.57e-09 mmHg

Not Available

Not Available

OPERA

5.66e-07 mmHg

OPERA Model Report

Available

TEST

4.20e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.05

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.37e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.37e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

75.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

194 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

194 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

130 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.05 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.44 (1)

- - - -

days

Bioconcentration Factor

-

5.93 (3)

-

2.56

-

7.32e-02 to 15.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

130 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.05 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.44 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.93 (3)

2.56

7.32e-02 to 15.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.32e-02

Not Available

Available

OPERA

2.56

OPERA Model Report

Available

TEST

15.2

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pyridine, 4-((3-((1-methyl-1H-tetrazol-5-yl)thio)propyl)thio)-
4-({3-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]propyl}sulfanyl)pyridine
Pyridine, 4-[[3-[(1-methyl-1H-tetrazol-5-yl)thio]propyl]thio]-
80087-02-1 Active CAS-RN
1-Methyl-5-(3-(4-pyridyl)thiopropyl)thio-1,2,3,4-tetrazole
4-((3-((1-Methyl-1H-tetrazol-5-yl)thio)propyl)thio)pyridine
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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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