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4,4'-Pentamethylenedioxydibenzonitrile
7467-71-2 | DTXSID90225649

Searched by CAS-RN: Found 1 result for '7467-71-2'.

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Intrinsic Properties

Molecular Formula: C19H18N2O2

Average Mass: 306.365 g/mol

Monoisotopic Mass: 306.136828 g/mol

Structural Identifiers

IUPAC Name: 4,4'-[Pentane-1,5-diylbis(oxy)]dibenzonitrile

SMILES: N#CC1=CC=C(OCCCCCOC2=CC=C(C=C2)C#N)C=C1

InChI String: InChI=1S/C19H18N2O2/c20-14-16-4-8-18(9-5-16)22-12-2-1-3-13-23-19-10-6-17(15-21)7-11-19/h4-11H,1-3,12-13H2

InChIKey: DHTURPCVCDUKBT-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/DTXSID90225649 (accessed June 19, 2018), 4,4'-Pentamethylenedioxydibenzonitrile

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

-

4.02 (5)

-

4.18

-

3.16 to 4.58

-

Water Solubility

-

1.04e-05 (4)

-

1.06e-05

-

3.68e-06 to 1.64e-05

mol/L

Density

-

1.23 (2)

-

1.23

-

1.16 to 1.30

g/cm^3

Flash Point

-

200 (2)

-

200

-

200

°C

Melting Point

-

138 (4)

-

140

-

99.1 to 174

°C

Boiling Point

-

423 (5)

-

426

-

352 to 515

°C

Surface Tension

-

53.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.47e-07 (4)

-

8.66e-09

-

9.90e-11 to 9.69e-07

mmHg

Viscosity

-

25.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

3.04e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

87.2 (1)

- - - -

cm^3

Molar Volume

-

264 (1)

- - - -

cm^3

Polarizability

-

34.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.02 (5)

4.18

3.16 to 4.58

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.37

Not Available

Not Available

NICEATM

3.16

Not Available

Available

ACD/Labs Consensus

4.18

Not Available

Not Available

ACD/Labs

4.58

Not Available

Not Available

OPERA

3.79

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.04e-05 (4)

1.06e-05

3.68e-06 to 1.64e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.68e-06 mol/L

Not Available

Not Available

NICEATM

1.55e-05 mol/L

Not Available

Available

OPERA

5.79e-06 mol/L

OPERA Model Report

Available

TEST

1.64e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.16 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

200 (2)

200

200

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

200 °C

Not Available

Not Available

TEST

200 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

138 (4)

140

99.1 to 174

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

174 °C

Not Available

Not Available

NICEATM

128 °C

Not Available

Available

OPERA

99.1 °C

OPERA Model Report

Available

TEST

152 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

423 (5)

426

352 to 515

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

446 °C

Not Available

Not Available

NICEATM

374 °C

Not Available

Available

ACD/Labs

515 °C

Not Available

Not Available

OPERA

352 °C

OPERA Model Report

Available

TEST

426 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.47e-07 (4)

8.66e-09

9.90e-11 to 9.69e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.80e-09 mmHg

Not Available

Available

ACD/Labs

9.90e-11 mmHg

Not Available

Not Available

OPERA

9.69e-07 mmHg

OPERA Model Report

Available

TEST

1.05e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

25.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

25.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.04e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.04e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

87.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

87.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

264 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

264 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2110 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.34e-01 (1)

- - - -

days

Bioconcentration Factor

-

146 (3)

-

74.5

-

34.6 to 329

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2110 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.34e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.34e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

146 (3)

74.5

34.6 to 329

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

329

Not Available

Available

OPERA

34.6

OPERA Model Report

Available

TEST

74.5

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4,4'-Pentamethylenedioxydibenzonitrile
4,4'-[Pentane-1,5-diylbis(oxy)]dibenzonitrile
Benzonitrile, 4,4'-[1,5-pentanediylbis(oxy)]bis-
7467-71-2 Active CAS-RN
EINECS 231-263-1
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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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