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2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide
7426-07-5 | DTXSID90225265

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

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Intrinsic Properties

Molecular Formula: C13H7Cl4NO2

Average Mass: 351.0 g/mol

Monoisotopic Mass: 348.923089 g/mol

Structural Identifiers

IUPAC Name: 2,3,4,5-Tetrachloro-6-hydroxy-N-phenylbenzamide

SMILES: OC1=C(C(=O)NC2=CC=CC=C2)C(Cl)=C(Cl)C(Cl)=C1Cl

InChI String: InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)

InChIKey: BDOBMVIEWHZYDL-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/DTXSID90225265 (accessed July 16, 2018), 2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide

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

-

5.53 (5)

-

5.87

-

3.98 to 6.61

-

Water Solubility

-

8.09e-06 (4)

-

9.71e-06

-

6.36e-07 to 1.23e-05

mol/L

Density

-

1.65 (2)

-

1.65

-

1.64 to 1.67

g/cm^3

Flash Point

-

220 (2)

-

220

-

211 to 229

°C

Melting Point

-

185 (4)

-

187

-

159 to 207

°C

Boiling Point

-

408 (5)

-

425

-

317 to 488

°C

Surface Tension

-

63.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.31e-08 (4)

-

6.69e-09

-

4.18e-10 to 7.84e-08

mmHg

LogKoa: Octanol-Air

-

9.33 (1)

- - - - -

Henry's Law

-

3.09e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

82.3 (1)

- - - -

cm^3

Molar Volume

-

215 (1)

- - - -

cm^3

Polarizability

-

32.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.53 (5)

5.87

3.98 to 6.61

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.87

Not Available

Not Available

NICEATM

3.98

Not Available

Available

ACD/Labs Consensus

6.18

Not Available

Not Available

ACD/Labs

6.61

Not Available

Not Available

OPERA

4.99

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.09e-06 (4)

9.71e-06

6.36e-07 to 1.23e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.36e-07 mol/L

Not Available

Not Available

NICEATM

1.07e-05 mol/L

Not Available

Available

OPERA

1.23e-05 mol/L

OPERA Model Report

Available

TEST

8.69e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.65 (2)

1.65

1.64 to 1.67

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64 g/cm^3

Not Available

Not Available

TEST

1.67 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

220 (2)

220

211 to 229

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

211 °C

Not Available

Not Available

TEST

229 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

185 (4)

187

159 to 207

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

207 °C

Not Available

Not Available

NICEATM

159 °C

Not Available

Available

OPERA

190 °C

OPERA Model Report

Available

TEST

184 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

408 (5)

425

317 to 488

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

488 °C

Not Available

Not Available

NICEATM

347 °C

Not Available

Available

ACD/Labs

425 °C

Not Available

Not Available

OPERA

317 °C

OPERA Model Report

Available

TEST

461 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

63.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.31e-08 (4)

6.69e-09

4.18e-10 to 7.84e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.18e-10 mmHg

Not Available

Available

ACD/Labs

7.84e-08 mmHg

Not Available

Not Available

OPERA

7.00e-09 mmHg

OPERA Model Report

Available

TEST

6.38e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.33

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.09e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.09e-09 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

82.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

215 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

215 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

14700 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.28 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.39 (1)

- - - -

days

Bioconcentration Factor

-

190 (3)

-

271

-

9.16 to 289

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

14700 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

14700 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

4.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.28 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.39 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

190 (3)

271

9.16 to 289

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.16

Not Available

Available

OPERA

289

OPERA Model Report

Available

TEST

271

TEST Report

Not Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide
Benzamide, 2,3,4,5-tetrachloro-6-hydroxy-N-phenyl-
7426-07-5 Active 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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