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N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide
94094-58-3 | DTXSID10240516

Searched by CAS-RN: Found 1 result for '94094-58-3'.

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Intrinsic Properties

Molecular Formula: C14H13NO4S

Average Mass: 291.32 g/mol

Monoisotopic Mass: 291.056529 g/mol

Structural Identifiers

IUPAC Name: N-(3-Acetyl-4-hydroxyphenyl)benzenesulfonamide

SMILES: CC(=O)C1=C(O)C=CC(NS(=O)(=O)C2=CC=CC=C2)=C1

InChI String: InChI=1S/C14H13NO4S/c1-10(16)13-9-11(7-8-14(13)17)15-20(18,19)12-5-3-2-4-6-12/h2-9,15,17H,1H3

InChIKey: RHTBRALULSRRQX-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/DTXSID10240516 (accessed April 22, 2018), N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide

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

-

2.27 (5)

-

2.55

-

1.40 to 2.67

-

Water Solubility

-

1.10e-03 (4)

-

1.06e-03

-

1.59e-04 to 2.14e-03

mol/L

Density

-

1.42 (2)

-

1.42

-

1.40 to 1.43

g/cm^3

Flash Point

-

263 (2)

-

263

-

242 to 284

°C

Melting Point

-

189 (4)

-

190

-

174 to 201

°C

Boiling Point

-

392 (4)

-

388

-

316 to 476

°C

Surface Tension

-

61.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.22e-09 (4)

-

3.30e-09

-

3.67e-11 to 2.23e-08

mmHg

LogKoa: Octanol-Air

-

9.20 (1)

- - - - -

Henry's Law

-

1.52e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

74.8 (1)

- - - -

cm^3

Molar Volume

-

209 (1)

- - - -

cm^3

Polarizability

-

29.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.27 (5)

2.55

1.40 to 2.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.61

Not Available

Not Available

NICEATM

1.40

Not Available

Available

ACD/Labs Consensus

2.55

Not Available

Not Available

ACD/Labs

2.67

Not Available

Not Available

OPERA

2.11

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.10e-03 (4)

1.06e-03

1.59e-04 to 2.14e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.06e-03 mol/L

Not Available

Not Available

NICEATM

2.14e-03 mol/L

Not Available

Available

OPERA

1.05e-03 mol/L

OPERA Model Report

Available

TEST

1.59e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.42 (2)

1.42

1.40 to 1.43

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.40 g/cm^3

Not Available

Not Available

TEST

1.43 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

263 (2)

263

242 to 284

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

242 °C

Not Available

Not Available

TEST

284 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

189 (4)

190

174 to 201

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

OPERA

201 °C

OPERA Model Report

Available

TEST

188 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

392 (4)

388

316 to 476

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

455 °C

Not Available

Not Available

NICEATM

320 °C

Not Available

Available

ACD/Labs

476 °C

Not Available

Not Available

OPERA

316 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

61.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.22e-09 (4)

3.30e-09

3.67e-11 to 2.23e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.23e-08 mmHg

Not Available

Available

ACD/Labs

1.12e-09 mmHg

Not Available

Not Available

OPERA

3.67e-11 mmHg

OPERA Model Report

Available

TEST

5.48e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.20

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.52e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.52e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

209 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

209 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

163 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.80e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.04e-01 (1)

- - - -

days

Bioconcentration Factor

-

470 (3)

-

3.20

-

1.93 to 1400

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

163 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

163 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.80e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.80e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.04e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

470 (3)

3.20

1.93 to 1400

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1400

Not Available

Available

OPERA

1.93

OPERA Model Report

Available

TEST

3.20

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-(3-Acetyl-4-hydroxyphenyl)benzenesulphonamide
N-(3-Acetyl-4-hydroxyphenyl)benzenesulfonamide
Benzenesulfonamide, N-(3-acetyl-4-hydroxyphenyl)-
94094-58-3 Active CAS-RN
EINECS 302-161-5
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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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