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Ethyl m-anisate
10259-22-0 | DTXSID40145343

Searched by CAS-RN: Found 1 result for '10259-22-0'.

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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: Ethyl 3-methoxybenzoate

SMILES: CCOC(=O)C1=CC(OC)=CC=C1

InChI String: InChI=1S/C10H12O3/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3

InChIKey: GSQLMBQLTPEPHD-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/DTXSID40145343 (accessed June 23, 2018), Ethyl m-anisate

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

-

2.59 (5)

-

2.53

-

2.27 to 3.15

-

Water Solubility

-

5.89e-03 (4)

-

4.20e-03

-

2.60e-03 to 1.26e-02

mol/L

Density

-

1.08 (2)

-

1.08

-

1.07 to 1.08

g/cm^3

Flash Point

-

103 (2)

-

103

-

102 to 104

°C

Melting Point

-

25.4 (4)

-

28.2

-

-19.5 to 64.8

°C

Boiling Point

254 (3)

258 (5)

251

258

251 to 261

253 to 263

°C

Surface Tension

-

34.8 (2)

-

34.8

-

34.4 to 35.1

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.42e-03 (4)

-

8.13e-03

-

2.32e-03 to 1.51e-02

mmHg

Viscosity

-

4.60 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.83 (1)

- - - - -

Henry's Law

-

9.47e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

49.3 (1)

- - - -

cm^3

Molar Volume

-

168 (1)

- - - -

cm^3

Polarizability

-

19.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.59 (5)

2.53

2.27 to 3.15

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.40

Not Available

Not Available

NICEATM

3.15

Not Available

Available

ACD/Labs Consensus

2.53

Not Available

Not Available

ACD/Labs

2.61

Not Available

Not Available

OPERA

2.27

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.89e-03 (4)

4.20e-03

2.60e-03 to 1.26e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.72e-03 mol/L

Not Available

Not Available

NICEATM

2.60e-03 mol/L

Not Available

Available

OPERA

1.26e-02 mol/L

OPERA Model Report

Available

TEST

5.69e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.07 to 1.08

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

103 (2)

103

102 to 104

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 °C

Not Available

Not Available

TEST

104 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

25.4 (4)

28.2

-19.5 to 64.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

33.4 °C

Not Available

Not Available

NICEATM

-19.5 °C

Not Available

Available

OPERA

64.8 °C

OPERA Model Report

Available

TEST

22.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

254 (3)

251

251 to 261

Predicted

258 (5)

258

253 to 263

Experimental

Source

Result

Alfa Aesar

251 °C

Alfa Aesar

251 °C

PhysPropNCCT

261 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

253 °C

Not Available

Not Available

NICEATM

254 °C

Not Available

Available

ACD/Labs

258 °C

Not Available

Not Available

OPERA

263 °C

OPERA Model Report

Available

TEST

262 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.8 (2)

34.8

34.4 to 35.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.1 dyn/cm

Not Available

Not Available

TEST

34.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.42e-03 (4)

8.13e-03

2.32e-03 to 1.51e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.32e-03 mmHg

Not Available

Available

ACD/Labs

1.39e-02 mmHg

Not Available

Not Available

OPERA

2.36e-03 mmHg

OPERA Model Report

Available

TEST

1.51e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.60 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.83 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.83

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.47e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.47e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

49.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

168 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

168 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

127 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.88e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.62 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.20e-01 (1)

- - - -

days

Bioconcentration Factor

-

21.9 (3)

-

11.4

-

6.07 to 48.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

127 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.88e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.62 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.20e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.20e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

21.9 (3)

11.4

6.07 to 48.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

48.2

Not Available

Available

OPERA

6.07

OPERA Model Report

Available

TEST

11.4

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl m-anisate
Ethyl 3-methoxybenzoate
Benzoic acid, 3-methoxy-, ethyl ester
10259-22-0 Active CAS-RN
EINECS 233-598-9
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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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