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Acetanilide, 3'-carbamoyl-4'-hydroxy-5'-methyl-
91880-41-0 | DTXSID40238729

Searched by CAS-RN: Found 1 result for '91880-41-0'.

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Intrinsic Properties

Molecular Formula: C10H12N2O3

Average Mass: 208.217 g/mol

Monoisotopic Mass: 208.084792 g/mol

Structural Identifiers

IUPAC Name: 5-Acetamido-2-hydroxy-3-methylbenzamide

SMILES: CC(=O)NC1=CC(C(N)=O)=C(O)C(C)=C1

InChI String: InChI=1S/C10H12N2O3/c1-5-3-7(12-6(2)13)4-8(9(5)14)10(11)15/h3-4,14H,1-2H3,(H2,11,15)(H,12,13)

InChIKey: APLIEPYNXJWBTI-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/DTXSID40238729 (accessed July 22, 2018), Acetanilide, 3'-carbamoyl-4'-hydroxy-5'-methyl-

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

-

5.76e-01 (5)

-

4.73e-01

-

-0.0975 to 1.09

-

Water Solubility

-

9.73e-03 (4)

-

9.10e-03

-

3.04e-03 to 1.77e-02

mol/L

Density

-

1.31 (2)

-

1.31

-

1.29 to 1.34

g/cm^3

Flash Point

-

197 (2)

-

197

-

195 to 199

°C

Melting Point

-

216 (4)

-

207

-

196 to 256

°C

Boiling Point

-

363 (5)

-

374

-

285 to 464

°C

Surface Tension

-

62.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.65e-07 (4)

-

1.61e-08

-

1.00e-10 to 6.28e-07

mmHg

LogKoa: Octanol-Air

-

9.21 (1)

- - - - -

Henry's Law

-

7.17e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

56.2 (1)

- - - -

cm^3

Molar Volume

-

156 (1)

- - - -

cm^3

Polarizability

-

22.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.76e-01 (5)

4.73e-01

-0.0975 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.34

Not Available

Not Available

NICEATM

4.73e-01

Not Available

Available

ACD/Labs Consensus

1.09

Not Available

Not Available

ACD/Labs

1.08

Not Available

Not Available

OPERA

-0.0975

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.73e-03 (4)

9.10e-03

3.04e-03 to 1.77e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.80e-03 mol/L

Not Available

Not Available

NICEATM

1.34e-02 mol/L

Not Available

Available

OPERA

3.04e-03 mol/L

OPERA Model Report

Available

TEST

1.77e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.29 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

197 (2)

197

195 to 199

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

195 °C

Not Available

Not Available

TEST

199 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

216 (4)

207

196 to 256

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

196 °C

Not Available

Not Available

NICEATM

256 °C

Not Available

Available

OPERA

209 °C

OPERA Model Report

Available

TEST

204 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

363 (5)

374

285 to 464

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

464 °C

Not Available

Not Available

NICEATM

296 °C

Not Available

Available

ACD/Labs

399 °C

Not Available

Not Available

OPERA

285 °C

OPERA Model Report

Available

TEST

374 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.65e-07 (4)

1.61e-08

1.00e-10 to 6.28e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.50e-08 mmHg

Not Available

Available

ACD/Labs

6.28e-07 mmHg

Not Available

Not Available

OPERA

1.00e-10 mmHg

OPERA Model Report

Available

TEST

7.26e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.21

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.17e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.17e-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

56.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

156 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

156 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

32.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.14e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.10 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.25e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.53 (3)

-

5.13e-01

-

3.19e-01 to 6.77

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

32.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

32.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.14e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.14e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.25e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.25e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.53 (3)

5.13e-01

3.19e-01 to 6.77

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.19e-01

Not Available

Available

OPERA

6.77

OPERA Model Report

Available

TEST

5.13e-01

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetanilide, 3'-carbamoyl-4'-hydroxy-5'-methyl-
5-Acetamido-2-hydroxy-3-methylbenzamide
Benzamide, 5-(acetylamino)-2-hydroxy-3-methyl-
91880-41-0 Active CAS-RN
5-Acetamido-3-methylacetanilide
BRN 2650179
3'-Carbamoyl-4'-hydroxy-5'-methylacetanilide
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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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