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2,2'-([1,1'-Biphenyl]-4,4'-diyldi-2,1-ethenediyl)bis[benzenesulfonic acid]
38775-22-3 | DTXSID7047017

Searched by Approved Name: Found 1 result for '2,2'-[biphenyl-4,4'-diyldi(E)ethene-2,1-diyl]dibenzenesulfonic acid'.

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Intrinsic Properties

Molecular Formula: C28H22O6S2

Average Mass: 518.6 g/mol

Monoisotopic Mass: 518.085781 g/mol

Structural Identifiers

IUPAC Name: 2,2'-[[1,1'-Biphenyl]-4,4'-diyldi(ethene-2,1-diyl)]di(benzene-1-sulfonic acid)

SMILES: OS(=O)(=O)C1=CC=CC=C1C=CC1=CC=C(C=C1)C1=CC=C(C=CC2=CC=CC=C2S(O)(=O)=O)C=C1

InChI String: InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)

InChIKey: SQAKQVFOMMLRPR-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/DTXSID7047017 (accessed April 24, 2018), 2,2'-([1,1'-Biphenyl]-4,4'-diyldi-2,1-ethenediyl)bis[benzenesulfonic acid]

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.96 (5)

-

4.71

-

1.27 to 5.71

-

Water Solubility

-

1.13e-05 (4)

-

3.62e-06

-

9.88e-08 to 3.77e-05

mol/L

Density

-

1.53 (2)

-

1.53

-

1.41 to 1.65

g/cm^3

Melting Point

-

256 (4)

-

258

-

166 to 341

°C

Boiling Point

-

527 (3)

-

441

-

366 to 775

°C

Surface Tension

-

66.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.13e-10 (2)

-

3.13e-10

-

1.94e-12 to 6.25e-10

mmHg

LogKoa: Octanol-Air

-

9.71 (1)

- - - - -

Henry's Law

-

1.39e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

140 (1)

- - - -

cm^3

Molar Volume

-

367 (1)

- - - -

cm^3

Polarizability

-

55.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.96 (5)

4.71

1.27 to 5.71

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.71

Not Available

Not Available

NICEATM

1.27

Not Available

Available

ACD/Labs Consensus

3.08

Not Available

Not Available

ACD/Labs

5.71

Not Available

Not Available

OPERA

5.05

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.13e-05 (4)

3.62e-06

9.88e-08 to 3.77e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.88e-08 mol/L

Not Available

Not Available

NICEATM

3.77e-05 mol/L

Not Available

Available

OPERA

2.49e-06 mol/L

OPERA Model Report

Available

TEST

4.75e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.53 (2)

1.53

1.41 to 1.65

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41 g/cm^3

Not Available

Not Available

TEST

1.65 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

256 (4)

258

166 to 341

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

341 °C

Not Available

Not Available

NICEATM

233 °C

Not Available

Available

TEST

284 °C

TEST Report

Not Available

OPERA

166 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

527 (3)

441

366 to 775

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

775 °C

Not Available

Not Available

NICEATM

366 °C

Not Available

Available

OPERA

441 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.13e-10 (2)

3.13e-10

1.94e-12 to 6.25e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.94e-12 mmHg

Not Available

Available

OPERA

6.25e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.71

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.39e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

140 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

367 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

367 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

55.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

183000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.85e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.10e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.58 (3)

-

2.50

-

2.35 to 5.89

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

183000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

183000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.85e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.10e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.58 (3)

2.50

2.35 to 5.89

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.35

Not Available

Available

TEST

2.50

TEST Report

Not Available

OPERA

5.89

OPERA Model Report

Available

Found 20 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2'-([1,1'-Biphenyl]-4,4'-diyldi-2,1-ethenediyl)bis[benzenesulfonic acid]
2,2'-[[1,1'-Biphenyl]-4,4'-diyldi(ethene-2,1-diyl)]di(benzene-1-sulfonic acid)
Benzenesulfonic acid, 2,2'-([1,1'-biphenyl]-4,4'-diyldi-2,1-ethenediyl)bis-
38775-22-3 Active CAS-RN
Benzenesulfonic acid, 2,​2'-​([1,​1'-​biphenyl]​-​4,​4'-​diyldi-​2,​1-​ethenediyl)​bis-
4,4'-Bis[2-(2-sulfophenyl)ethenyl]biphenyl
C.I. 482200
C.I. Fluorescent Brightener 351
CBS (fluorescent brightener)
Fluorescent Brightener 351
Whitex NFW
2,2'-[biphenyl-4,4'-diyldiethene-2,1-diyl]dibenzenesulfonic acid
2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulphonic) acid
acide 2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulfonique)
2,2'-([1,1'-Biphenyl]-4,4'-diyldivinylen)bis(benzolsulfon)saure
acido 2,2'-([1,1'-bifenil]-4,4'-diildivinilen)bis(bencenosulfonico)
4-4'-Bis(2-sulfostyryl)biphenyl
EINECS 254-121-0
54351-85-8 Deleted CAS-RN
55352-52-8 Deleted CAS-RN
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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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