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1,4-Dimethoxynaphthalene
10075-62-4 | DTXSID40143485

Searched by CAS-RN: Found 1 result for '10075-62-4'.

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Intrinsic Properties

Molecular Formula: C12H12O2

Average Mass: 188.226 g/mol

Monoisotopic Mass: 188.083730 g/mol

Structural Identifiers

IUPAC Name: 1,4-Dimethoxynaphthalene

SMILES: COC1=CC=C(OC)C2=CC=CC=C12

InChI String: InChI=1S/C12H12O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3

InChIKey: FWWRTYBQQDXLDD-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/DTXSID40143485 (accessed July 16, 2018), 1,4-Dimethoxynaphthalene

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

-

3.10 (5)

-

3.33

-

2.12 to 3.50

-

Water Solubility

-

7.67e-04 (4)

-

6.02e-04

-

3.70e-04 to 1.50e-03

mol/L

Density

-

1.09 (2)

-

1.09

-

1.08 to 1.10

g/cm^3

Flash Point

-

125 (2)

-

125

-

115 to 134

°C

Melting Point

84.6 (4)

81.4 (4)

84.5

79.2

84.5 to 85.0

35.3 to 132

°C

Boiling Point

-

298 (5)

-

296

-

283 to 318

°C

Surface Tension

-

39.2 (2)

-

39.2

-

37.5 to 40.9

dyn/cm

Thermal Conductivity

-

138 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.70e-04 (4)

-

3.28e-04

-

1.16e-04 to 7.08e-04

mmHg

Viscosity

-

6.47 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.88 (1)

- - - - -

Henry's Law

-

1.01e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

57.5 (1)

- - - -

cm^3

Molar Volume

-

172 (1)

- - - -

cm^3

Polarizability

-

22.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.10 (5)

3.33

2.12 to 3.50

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.33

Not Available

Not Available

NICEATM

2.12

Not Available

Available

ACD/Labs Consensus

3.20

Not Available

Not Available

ACD/Labs

3.33

Not Available

Not Available

OPERA

3.50

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.67e-04 (4)

6.02e-04

3.70e-04 to 1.50e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.81e-04 mol/L

Not Available

Not Available

NICEATM

1.50e-03 mol/L

Not Available

Available

TEST

8.22e-04 mol/L

TEST Report

Not Available

OPERA

3.70e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.08 to 1.10

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.10 g/cm^3

Not Available

Not Available

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

125 (2)

125

115 to 134

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

134 °C

Not Available

Not Available

TEST

115 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

84.6 (4)

84.5

84.5 to 85.0

Predicted

81.4 (4)

79.2

35.3 to 132

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

85.0 °C

SynQuest

84.5 °C

Alfa Aesar

84.5 °C

Alfa Aesar

84.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

70.8 °C

Not Available

Not Available

NICEATM

87.6 °C

Not Available

Available

TEST

35.3 °C

TEST Report

Not Available

OPERA

132 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

298 (5)

296

283 to 318

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

299 °C

Not Available

Not Available

NICEATM

283 °C

Not Available

Available

ACD/Labs

318 °C

Not Available

Not Available

TEST

296 °C

TEST Report

Not Available

OPERA

294 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.2 (2)

39.2

37.5 to 40.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.5 dyn/cm

Not Available

Not Available

TEST

40.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

138 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.70e-04 (4)

3.28e-04

1.16e-04 to 7.08e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.16e-04 mmHg

Not Available

Available

ACD/Labs

7.08e-04 mmHg

Not Available

Not Available

TEST

3.13e-04 mmHg

TEST Report

Not Available

OPERA

3.43e-04 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.47 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.88

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.01e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.01e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

57.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

172 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

172 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

8400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.17e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.80 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.04 (1)

- - - -

days

Bioconcentration Factor

-

87.5 (3)

-

86.7

-

69.5 to 106

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

8400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.17e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.17e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.80 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.80 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.04 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

87.5 (3)

86.7

69.5 to 106

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

69.5

Not Available

Available

TEST

106

TEST Report

Not Available

OPERA

86.7

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,4-Dimethoxynaphthalene
Naphthalene, 1,4-dimethoxy-
10075-62-4 Active CAS-RN
EINECS 233-209-2
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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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