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3,5-Dibromo-N-(2,4-dibromophenyl)-2-hydroxybenzamide
4372-73-0 | DTXSID40326276

Searched by Approved Name: Found 1 result for 'STK365943'.

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Intrinsic Properties

Molecular Formula: C13H7Br4NO2

Average Mass: 528.82 g/mol

Monoisotopic Mass: 524.721030 g/mol

Structural Identifiers

IUPAC Name: 3,5-Dibromo-N-(2,4-dibromophenyl)-2-hydroxybenzamide

SMILES: OC1=C(C=C(Br)C=C1Br)C(=O)NC1=C(Br)C=C(Br)C=C1

InChI String: InChI=1S/C13H7Br4NO2/c14-6-1-2-11(9(16)4-6)18-13(20)8-3-7(15)5-10(17)12(8)19/h1-5,19H,(H,18,20)

InChIKey: YLNWVMNMQPPHAY-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/DTXSID40326276 (accessed July 16, 2018), 3,5-Dibromo-N-(2,4-dibromophenyl)-2-hydroxybenzamide

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

-

5.92 (4)

-

5.72

-

4.82 to 7.43

-

Water Solubility

-

1.84e-06 (3)

-

1.62e-06

-

5.24e-08 to 3.84e-06

mol/L

Density

-

2.37 (2)

-

2.37

-

2.29 to 2.45

g/cm^3

Flash Point

-

246 (2)

-

246

-

221 to 271

°C

Melting Point

-

215 (3)

-

207

-

201 to 237

°C

Boiling Point

-

437 (4)

-

438

-

354 to 518

°C

Surface Tension

-

67.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.25e-09 (4)

-

1.78e-09

-

4.24e-10 to 2.10e-08

mmHg

LogKoa: Octanol-Air

-

9.49 (1)

- - - - -

Henry's Law

-

3.53e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.74 (1)

- - - - -

Molar Refractivity

-

93.5 (1)

- - - -

cm^3

Molar Volume

-

231 (1)

- - - -

cm^3

Polarizability

-

37.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.92 (4)

5.72

4.82 to 7.43

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.82

Not Available

Available

ACD/Labs Consensus

6.46

Not Available

Not Available

ACD/Labs

7.43

Not Available

Not Available

OPERA

4.98

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.84e-06 (3)

1.62e-06

5.24e-08 to 3.84e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62e-06 mol/L

Not Available

Available

OPERA

3.84e-06 mol/L

OPERA Model Report

Available

TEST

5.24e-08 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.37 (2)

2.37

2.29 to 2.45

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.29 g/cm^3

Not Available

Not Available

TEST

2.45 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

246 (2)

246

221 to 271

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

221 °C

Not Available

Not Available

TEST

271 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

215 (3)

207

201 to 237

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

207 °C

Not Available

Available

OPERA

201 °C

OPERA Model Report

Available

TEST

237 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

437 (4)

438

354 to 518

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

354 °C

Not Available

Available

ACD/Labs

441 °C

Not Available

Not Available

OPERA

435 °C

OPERA Model Report

Available

TEST

518 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

67.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.25e-09 (4)

1.78e-09

4.24e-10 to 2.10e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.30e-10 mmHg

Not Available

Available

ACD/Labs

2.10e-08 mmHg

Not Available

Not Available

OPERA

4.24e-10 mmHg

OPERA Model Report

Available

TEST

2.73e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.53e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.74

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

93.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

93.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

231 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

231 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3980 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.32 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.35e-01 (1)

- - - -

days

Bioconcentration Factor

-

317000 (3)

-

1330

-

80.5 to 950000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3980 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3980 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.35e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.35e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

317000 (3)

1330

80.5 to 950000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1330

Not Available

Available

OPERA

950000

OPERA Model Report

Available

TEST

80.5

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3,5-Dibromo-N-(2,4-dibromophenyl)-2-hydroxybenzamide
Benzamide, 3,5-dibromo-N-(2,4-dibromophenyl)-2-hydroxy-
4372-73-0 Active CAS-RN
STK365943
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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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