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Benzene, 1-((2-(4-(ethoxymethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
80853-85-6 | DTXSID40230728

Searched by CAS-RN: Found 1 result for '80853-85-6'.

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Intrinsic Properties

Molecular Formula: C26H30O3

Average Mass: 390.523 g/mol

Monoisotopic Mass: 390.219495 g/mol

Structural Identifiers

IUPAC Name: 1-({2-[4-(Ethoxymethyl)phenyl]-2-methylpropoxy}methyl)-3-phenoxybenzene

SMILES: CCOCC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1

InChI String: InChI=1S/C26H30O3/c1-4-27-18-21-13-15-23(16-14-21)26(2,3)20-28-19-22-9-8-12-25(17-22)29-24-10-6-5-7-11-24/h5-17H,4,18-20H2,1-3H3

InChIKey: IKBGTXHAYGDOAQ-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/DTXSID40230728 (accessed July 21, 2018), Benzene, 1-((2-(4-(ethoxymethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-

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

-

6.60 (5)

-

6.81

-

5.28 to 7.17

-

Water Solubility

-

7.55e-08 (4)

-

7.33e-08

-

6.70e-09 to 1.49e-07

mol/L

Density

-

1.07 (2)

-

1.07

-

1.07

g/cm^3

Flash Point

-

197 (2)

-

197

-

165 to 230

°C

Melting Point

-

91.0 (4)

-

61.6

-

54.5 to 186

°C

Boiling Point

-

429 (5)

-

428

-

360 to 481

°C

Surface Tension

-

38.9 (1)

- - - -

dyn/cm

Thermal Conductivity

-

140 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.02e-08 (4)

-

2.07e-08

-

6.05e-09 to 3.36e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.49e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

118 (1)

- - - -

cm^3

Molar Volume

-

366 (1)

- - - -

cm^3

Polarizability

-

46.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.60 (5)

6.81

5.28 to 7.17

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.17

Not Available

Not Available

NICEATM

5.28

Not Available

Available

ACD/Labs Consensus

6.81

Not Available

Not Available

ACD/Labs

7.17

Not Available

Not Available

OPERA

6.56

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.55e-08 (4)

7.33e-08

6.70e-09 to 1.49e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.70e-09 mol/L

Not Available

Not Available

NICEATM

1.49e-07 mol/L

Not Available

Available

OPERA

3.88e-08 mol/L

OPERA Model Report

Available

TEST

1.08e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (2)

1.07

1.07

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.07 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

197 (2)

197

165 to 230

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

165 °C

Not Available

Not Available

TEST

230 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

91.0 (4)

61.6

54.5 to 186

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

186 °C

Not Available

Not Available

NICEATM

54.5 °C

Not Available

Available

OPERA

57.5 °C

OPERA Model Report

Available

TEST

65.7 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

429 (5)

428

360 to 481

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

472 °C

Not Available

Not Available

NICEATM

360 °C

Not Available

Available

ACD/Labs

481 °C

Not Available

Not Available

OPERA

428 °C

OPERA Model Report

Available

TEST

403 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.9 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

140 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.02e-08 (4)

2.07e-08

6.05e-09 to 3.36e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.36e-08 mmHg

Not Available

Available

ACD/Labs

6.05e-09 mmHg

Not Available

Not Available

OPERA

1.38e-08 mmHg

OPERA Model Report

Available

TEST

2.75e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.49e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.49e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

118 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

118 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

366 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

366 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

46.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

40800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.34e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.53 (1)

- - - -

days

Bioconcentration Factor

-

3450 (3)

-

798

-

185 to 9360

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

40800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

40800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.34e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.34e-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

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3450 (3)

798

185 to 9360

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9360

Not Available

Available

OPERA

798

OPERA Model Report

Available

TEST

185

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzene, 1-((2-(4-(ethoxymethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
1-({2-[4-(Ethoxymethyl)phenyl]-2-methylpropoxy}methyl)-3-phenoxybenzene
Benzene, 1-[[2-[4-(ethoxymethyl)phenyl]-2-methylpropoxy]methyl]-3-phenoxy-
80853-85-6 Active CAS-RN
1-((2-(4-(Ethoxymethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxybenzene
3-Phenoxybenzyl 2-(4-ethoxymethylphenyl)-2-methylpropyl ether
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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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