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1H-1,2,4-Triazole, 1-((2-(2-benzofuranyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-, trans-
98519-24-5 | DTXSID00243612

Searched by CAS-RN: Found 1 result for '98519-24-5'.

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Intrinsic Properties

Molecular Formula: C15H15N3O3

Average Mass: 285.303 g/mol

Monoisotopic Mass: 285.111341 g/mol

Structural Identifiers

IUPAC Name: 1-{[(2R,4S)-2-(1-Benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

SMILES: C[C@H]1CO[C@](CN2C=NC=N2)(O1)C1=CC2=CC=CC=C2O1

InChI String: InChI=1S/C15H15N3O3/c1-11-7-19-15(21-11,8-18-10-16-9-17-18)14-6-12-4-2-3-5-13(12)20-14/h2-6,9-11H,7-8H2,1H3/t11-,15+/m0/s1

InChIKey: PIIXAPHXKDVYRY-XHDPSFHLSA-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/DTXSID00243612 (accessed April 22, 2018), 1H-1,2,4-Triazole, 1-((2-(2-benzofuranyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-, trans-

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

-

1.94 (5)

-

2.06

-

1.12 to 2.40

-

Water Solubility

-

2.63e-03 (4)

-

1.33e-03

-

4.65e-04 to 7.38e-03

mol/L

Density

-

1.37 (2)

-

1.37

-

1.35 to 1.40

g/cm^3

Flash Point

-

227 (2)

-

227

-

219 to 235

°C

Melting Point

-

116 (4)

-

110

-

76.1 to 168

°C

Boiling Point

-

374 (5)

-

356

-

310 to 465

°C

Surface Tension

-

53.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.69e-06 (4)

-

1.89e-07

-

7.75e-09 to 2.64e-05

mmHg

LogKoa: Octanol-Air

-

8.52 (1)

- - - - -

Henry's Law

-

7.41e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

76.1 (1)

- - - -

cm^3

Molar Volume

-

204 (1)

- - - -

cm^3

Polarizability

-

30.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.94 (5)

2.06

1.12 to 2.40

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.40

Not Available

Not Available

NICEATM

1.12

Not Available

Available

ACD/Labs Consensus

1.97

Not Available

Not Available

ACD/Labs

2.06

Not Available

Not Available

OPERA

2.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.63e-03 (4)

1.33e-03

4.65e-04 to 7.38e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.65e-04 mol/L

Not Available

Not Available

NICEATM

7.38e-03 mol/L

Not Available

Available

OPERA

2.15e-03 mol/L

OPERA Model Report

Available

TEST

5.15e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (2)

1.37

1.35 to 1.40

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.40 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

227 (2)

227

219 to 235

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

235 °C

Not Available

Not Available

TEST

219 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

116 (4)

110

76.1 to 168

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

168 °C

Not Available

Not Available

NICEATM

130 °C

Not Available

Available

OPERA

76.1 °C

OPERA Model Report

Available

TEST

90.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

374 (5)

356

310 to 465

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

405 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

465 °C

Not Available

Not Available

OPERA

335 °C

OPERA Model Report

Available

TEST

356 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.69e-06 (4)

1.89e-07

7.75e-09 to 2.64e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.64e-05 mmHg

Not Available

Available

ACD/Labs

7.75e-09 mmHg

Not Available

Not Available

OPERA

3.47e-07 mmHg

OPERA Model Report

Available

TEST

3.08e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.52

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.41e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.41e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

76.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

204 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

204 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

98.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.34 (1)

- - - -

days

Bioconcentration Factor

-

14000 (3)

-

44.5

-

3.81 to 41900

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

98.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

98.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14000 (3)

44.5

3.81 to 41900

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

41900

Not Available

Available

OPERA

3.81

OPERA Model Report

Available

TEST

44.5

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-1,2,4-Triazole, 1-((2-(2-benzofuranyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-, trans-
1-{[(2R,4S)-2-(1-Benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
1H-1,2,4-Triazole, 1-[[(2R,4S)-2-(2-benzofuranyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-
98519-24-5 Active CAS-RN
trans-1-((2-(2-Benzofuranyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole
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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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