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3-Dibenzofurancarboxamide, N-(2,5-dimethoxyphenyl)-2-hydroxy-, monosodium salt
68540-93-2 | DTXSID4071637

Searched by CAS-RN: Found 1 result for '68540-93-2'.

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Intrinsic Properties

Molecular Formula: C21H16NNaO5

Average Mass: 385.351 g/mol

Monoisotopic Mass: 385.092617 g/mol

Structural Identifiers

IUPAC Name: Sodium 3-[(2,5-dimethoxyphenyl)carbamoyl]dibenzo[b,d]furan-2-olate

SMILES: [Na+].COC1=CC=C(OC)C(NC(=O)C2=CC3=C(C=C2[O-])C2=C(O3)C=CC=C2)=C1

InChI String: InChI=1S/C21H17NO5.Na/c1-25-12-7-8-19(26-2)16(9-12)22-21(24)15-11-20-14(10-17(15)23)13-5-3-4-6-18(13)27-20;/h3-11,23H,1-2H3,(H,22,24);/q;+1/p-1

InChIKey: UEUSDQUYQZTEDU-UHFFFAOYSA-M

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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/DTXSID4071637 (accessed May 21, 2018), 3-Dibenzofurancarboxamide, N-(2,5-dimethoxyphenyl)-2-hydroxy-, monosodium salt

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 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.66 (5)

-

4.31

-

0.85 to 5.28

-

Water Solubility

-

3.95e-05 (4)

-

7.48e-06

-

1.35e-06 to 1.42e-04

mol/L

Density

-

1.38 (2)

-

1.38

-

1.37 to 1.39

g/cm^3

Flash Point

-

267 (2)

-

267

-

259 to 275

°C

Melting Point

-

247 (4)

-

222

-

194 to 350

°C

Boiling Point

-

514 (5)

-

504

-

326 to 800

°C

Surface Tension

-

59.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.78e-10 (4)

-

2.17e-10

-

3.04e-11 to 2.65e-09

mmHg

LogKoa: Octanol-Air

-

9.56 (1)

- - - - -

Henry's Law

-

1.97e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

104 (1)

- - - -

cm^3

Molar Volume

-

266 (1)

- - - -

cm^3

Polarizability

-

41.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.66 (5)

4.31

0.85 to 5.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.85

Not Available

Not Available

NICEATM

2.67

Not Available

Available

ACD/Labs Consensus

5.22

Not Available

Not Available

ACD/Labs

5.28

Not Available

Not Available

OPERA

4.31

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.95e-05 (4)

7.48e-06

1.35e-06 to 1.42e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.42e-04 mol/L

Not Available

Not Available

NICEATM

1.35e-06 mol/L

Not Available

Available

OPERA

1.22e-05 mol/L

OPERA Model Report

Available

TEST

2.70e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.38 (2)

1.38

1.37 to 1.39

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37 g/cm^3

Not Available

Not Available

TEST

1.39 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

267 (2)

267

259 to 275

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

259 °C

Not Available

Not Available

TEST

275 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

247 (4)

222

194 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

242 °C

Not Available

Available

OPERA

202 °C

OPERA Model Report

Available

TEST

194 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

514 (5)

504

326 to 800

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

800 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

504 °C

Not Available

Not Available

OPERA

420 °C

OPERA Model Report

Available

TEST

522 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.78e-10 (4)

2.17e-10

3.04e-11 to 2.65e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.44e-10 mmHg

Not Available

Available

ACD/Labs

8.91e-11 mmHg

Not Available

Not Available

OPERA

2.65e-09 mmHg

OPERA Model Report

Available

TEST

3.04e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.97e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.97e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

104 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

104 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

266 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

266 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

41.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5850 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.73e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.42 (1)

- - - -

days

Bioconcentration Factor

-

19.3 (3)

-

20.5

-

9.93e-01 to 36.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5850 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5850 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.73e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

19.3 (3)

20.5

9.93e-01 to 36.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.93e-01

Not Available

Available

OPERA

20.5

OPERA Model Report

Available

TEST

36.4

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Dibenzofurancarboxamide, N-(2,5-dimethoxyphenyl)-2-hydroxy-, monosodium salt
Sodium 3-[(2,5-dimethoxyphenyl)carbamoyl]dibenzo[b,d]furan-2-olate
3-Dibenzofurancarboxamide, N-(2,5-dimethoxyphenyl)-2-hydroxy-, sodium salt (1:1)
68540-93-2 Active CAS-RN
2-Hydroxy-2',5'-dimethoxy-3-dibenzofurancarboxanilide, sodium salt
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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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