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4-Methoxy-3-methylphenylacetic acid
4513-73-9 | DTXSID80196399

Searched by CAS-RN: Found 1 result for '4513-73-9'.

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Intrinsic Properties

Molecular Formula: C10H12O3

Average Mass: 180.203 g/mol

Monoisotopic Mass: 180.078644 g/mol

Structural Identifiers

IUPAC Name: (4-Methoxy-3-methylphenyl)acetic acid

SMILES: COC1=C(C)C=C(CC(O)=O)C=C1

InChI String: InChI=1S/C10H12O3/c1-7-5-8(6-10(11)12)3-4-9(7)13-2/h3-5H,6H2,1-2H3,(H,11,12)

InChIKey: GYBWDAKGSPTODN-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/DTXSID80196399 (accessed July 22, 2018), 4-Methoxy-3-methylphenylacetic acid

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

-

2.21 (5)

-

2.06

-

1.85 to 3.15

-

Water Solubility

-

8.04e-02 (4)

-

2.49e-02

-

2.17e-03 to 2.70e-01

mol/L

Density

-

1.16 (1)

- - - -

g/cm^3

Flash Point

-

131 (2)

-

131

-

123 to 138

°C

Melting Point

94.0 (4)

90.0 (4)

94.0

91.4

94.0

82.5 to 94.9

°C

Boiling Point

-

293 (5)

-

293

-

267 to 313

°C

Surface Tension

-

37.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

142 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.59e-05 (4)

-

4.09e-05

-

9.91e-06 to 2.12e-04

mmHg

Viscosity

-

7.78 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.41 (1)

- - - - -

Henry's Law

-

7.06e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.21 (5)

2.06

1.85 to 3.15

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.06

Not Available

Not Available

NICEATM

1.85

Not Available

Available

ACD/Labs Consensus

2.12

Not Available

Not Available

ACD/Labs

1.88

Not Available

Not Available

OPERA

3.15

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.04e-02 (4)

2.49e-02

2.17e-03 to 2.70e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33e-02 mol/L

Not Available

Not Available

NICEATM

2.70e-01 mol/L

Not Available

Available

OPERA

2.17e-03 mol/L

OPERA Model Report

Available

TEST

3.66e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.16 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

131 (2)

131

123 to 138

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

123 °C

Not Available

Not Available

TEST

138 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

94.0 (4)

94.0

94.0

Predicted

90.0 (4)

91.4

82.5 to 94.9

Experimental

Source

Result

Fluorochem

94.0 °C

SynQuest

94.0 °C

Matrix Scientific

94.0 °C

Matrix Scientific

94.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

92.7 °C

Not Available

Not Available

NICEATM

82.5 °C

Not Available

Available

OPERA

94.9 °C

OPERA Model Report

Available

TEST

90.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

293 (5)

293

267 to 313

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

313 °C

Not Available

Not Available

NICEATM

280 °C

Not Available

Available

ACD/Labs

313 °C

Not Available

Not Available

OPERA

267 °C

OPERA Model Report

Available

TEST

293 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

37.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

142 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.59e-05 (4)

4.09e-05

9.91e-06 to 2.12e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.87e-05 mmHg

Not Available

Available

ACD/Labs

2.12e-04 mmHg

Not Available

Not Available

OPERA

9.91e-06 mmHg

OPERA Model Report

Available

TEST

5.30e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.78 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.06e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.06e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

101 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.40e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.17e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.8 (3)

-

3.85

-

3.74 to 27.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

101 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

101 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.40e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.40e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.17e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.17e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.8 (3)

3.85

3.74 to 27.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

27.9

Not Available

Available

OPERA

3.74

OPERA Model Report

Available

TEST

3.85

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Methoxy-3-methylphenylacetic acid
(4-Methoxy-3-methylphenyl)acetic acid
Benzeneacetic acid, 4-methoxy-3-methyl-
4513-73-9 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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