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2-(1,5-Bis(2-(benzyloxy)phenyl)-5-(2-methoxy-5-methylphenyl)-1,2,3,4-pentatetraenyl)-1-methoxy-4-methylbenzene
64323-22-4 | DTXSID90214538

Searched by CAS-RN: Found 1 result for '64323-22-4'.

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Intrinsic Properties

Molecular Formula: C47H40O4

Average Mass: 668.833 g/mol

Monoisotopic Mass: 668.292660 g/mol

Structural Identifiers

IUPAC Name: 1,1'-{[1,5-Bis(2-methoxy-5-methylphenyl)pentatetraene-1,5-diyl]bis[(2,1-phenylene)oxymethylene]}dibenzene

SMILES: COC1=C(C=C(C)C=C1)C(=C=C=C=C(C1=CC=CC=C1OCC1=CC=CC=C1)C1=C(OC)C=CC(C)=C1)C1=CC=CC=C1OCC1=CC=CC=C1

InChI String: InChI=1S/C47H40O4/c1-34-26-28-44(48-3)42(30-34)38(40-20-11-13-24-46(40)50-32-36-16-7-5-8-17-36)22-15-23-39(43-31-35(2)27-29-45(43)49-4)41-21-12-14-25-47(41)51-33-37-18-9-6-10-19-37/h5-14,16-21,24-31H,32-33H2,1-4H3

InChIKey: UTAKUKSYIZOHNP-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/DTXSID90214538 (accessed July 23, 2018), 2-(1,5-Bis(2-(benzyloxy)phenyl)-5-(2-methoxy-5-methylphenyl)-1,2,3,4-pentatetraenyl)-1-methoxy-4-methylbenzene

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

-

9.91 (5)

-

11.0

-

5.55 to 13.1

-

Water Solubility

-

5.80e-07 (3)

-

5.46e-07

-

2.04e-15 to 1.19e-06

mol/L

Density

-

1.11 (1)

- - - -

g/cm^3

Flash Point

-

129 (1)

- - - -

°C

Melting Point

-

245 (3)

-

238

-

153 to 345

°C

Boiling Point

-

623 (4)

-

627

-

366 to 873

°C

Surface Tension

-

32.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.56e-10 (3)

-

6.49e-10

-

0.0 to 7.21e-10

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.12e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

209 (1)

- - - -

cm^3

Molar Volume

-

601 (1)

- - - -

cm^3

Polarizability

-

82.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.91 (5)

11.0

5.55 to 13.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

12.4

Not Available

Not Available

NICEATM

5.55

Not Available

Available

ACD/Labs Consensus

11.0

Not Available

Not Available

ACD/Labs

13.1

Not Available

Not Available

OPERA

7.49

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.80e-07 (3)

5.46e-07

2.04e-15 to 1.19e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.04e-15 mol/L

Not Available

Not Available

NICEATM

5.46e-07 mol/L

Not Available

Available

OPERA

1.19e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.11 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

129 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

129 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

245 (3)

238

153 to 345

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

345 °C

Not Available

Not Available

NICEATM

153 °C

Not Available

Available

OPERA

238 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

623 (4)

627

366 to 873

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

783 °C

Not Available

Not Available

NICEATM

366 °C

Not Available

Available

ACD/Labs

873 °C

Not Available

Not Available

OPERA

472 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.56e-10 (3)

6.49e-10

0.0 to 7.21e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.21e-10 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

6.49e-10 mmHg

OPERA Model Report

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

4.12e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.12e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

209 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

209 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

601 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

601 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

82.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

130000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

41.3 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.82 (1)

- - - -

days

Bioconcentration Factor

-

641 (2)

-

641

-

380 to 902

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

130000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

130000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

41.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.3 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.82 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

641 (2)

641

380 to 902

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

902

Not Available

Available

OPERA

380

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-(1,5-Bis(2-(benzyloxy)phenyl)-5-(2-methoxy-5-methylphenyl)-1,2,3,4-pentatetraenyl)-1-methoxy-4-methylbenzene
1,1'-{[1,5-Bis(2-methoxy-5-methylphenyl)pentatetraene-1,5-diyl]bis[(2,1-phenylene)oxymethylene]}dibenzene
Benzene, 1,1'-[1,5-bis[2-(phenylmethoxy)phenyl]-1,2,3,4-pentatetraene-1,5-diyl]bis[2-methoxy-5-methyl-
64323-22-4 Active CAS-RN
NSC 302072
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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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