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Furan, 2-ethenyl-
1487-18-9 | DTXSID8073261

Searched by CAS-RN: Found 1 result for '1487-18-9'.

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Intrinsic Properties

Molecular Formula: C6H6O

Average Mass: 94.113 g/mol

Monoisotopic Mass: 94.041865 g/mol

Structural Identifiers

IUPAC Name: 2-Ethenylfuranato

SMILES: C=CC1=CC=CO1

InChI String: InChI=1S/C6H6O/c1-2-6-4-3-5-7-6/h2-5H,1H2

InChIKey: QQBUHYQVKJQAOB-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/DTXSID8073261 (accessed May 21, 2018), Furan, 2-ethenyl-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.13 (5)

-

2.19

-

1.80 to 2.32

-

Water Solubility

-

4.54e-02 (4)

-

2.54e-02

-

1.50e-02 to 1.16e-01

mol/L

Density

-

9.59e-01 (2)

-

9.59e-01

-

9.59e-01

g/cm^3

Flash Point

-

8.43 (2)

-

8.43

-

5.48 to 11.4

°C

Melting Point

-94.0 (1)

-65.1 (4)

-

-60.1

-94.0

-88.3 to -51.8

°C

Boiling Point

99.5 (1)

108 (5)

-

103

99.5

98.9 to 130

°C

Surface Tension

-

31.1 (2)

-

31.1

-

28.2 to 34.0

dyn/cm

Vapor Pressure

-

46.8 (4)

-

37.4

-

18.2 to 94.5

mmHg

Viscosity

-

9.20e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.10 (1)

- - - - -

Henry's Law

-

1.42e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

29.5 (1)

- - - -

cm^3

Molar Volume

-

98.2 (1)

- - - -

cm^3

Polarizability

-

11.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.13 (5)

2.19

1.80 to 2.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.26

Not Available

Not Available

NICEATM

1.80

Not Available

Available

ACD/Labs Consensus

2.11

Not Available

Not Available

ACD/Labs

2.32

Not Available

Not Available

OPERA

2.19

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.54e-02 (4)

2.54e-02

1.50e-02 to 1.16e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.50e-02 mol/L

Not Available

Not Available

NICEATM

1.58e-02 mol/L

Not Available

Available

OPERA

3.49e-02 mol/L

OPERA Model Report

Available

TEST

1.16e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.59e-01 (2)

9.59e-01

9.59e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.59e-01 g/cm^3

Not Available

Not Available

TEST

9.59e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

8.43 (2)

8.43

5.48 to 11.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

5.48 °C

Not Available

Not Available

TEST

11.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-94.0 (1)

-

-94.0

Predicted

-65.1 (4)

-60.1

-88.3 to -51.8

Experimental

Source

Result

PhysPropNCCT

-94.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-56.6 °C

Not Available

Not Available

NICEATM

-63.6 °C

Not Available

Available

TEST

-51.8 °C

TEST Report

Not Available

OPERA

-88.3 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

99.5 (1)

-

99.5

Predicted

108 (5)

103

98.9 to 130

Experimental

Source

Result

PhysPropNCCT

99.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

107 °C

Not Available

Not Available

NICEATM

130 °C

Not Available

Available

ACD/Labs

100 °C

Not Available

Not Available

TEST

103 °C

TEST Report

Not Available

OPERA

98.9 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.1 (2)

31.1

28.2 to 34.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.2 dyn/cm

Not Available

Not Available

TEST

34.0 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

46.8 (4)

37.4

18.2 to 94.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

94.5 mmHg

Not Available

Available

ACD/Labs

42.6 mmHg

Not Available

Not Available

TEST

32.1 mmHg

TEST Report

Not Available

OPERA

18.2 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.20e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.20e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.42e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

29.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

98.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.2 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

11.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

41.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.80e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.22e-01 (1)

- - - -

days

Bioconcentration Factor

-

123 (3)

-

16.4

-

6.96 to 345

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

41.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.80e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.80e-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

1.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

123 (3)

16.4

6.96 to 345

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

345

Not Available

Available

TEST

16.4

TEST Report

Not Available

OPERA

6.96

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Furan, 2-ethenyl-
2-Ethenylfuranato
1487-18-9 Active CAS-RN
2-Ethenylfuran
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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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