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m-Anisidine, 4-((7-phenoxyheptyl)oxy)-
110331-06-1 | DTXSID90149215

Searched by CAS-RN: Found 1 result for '110331-06-1'.

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Intrinsic Properties

Molecular Formula: C20H27NO3

Average Mass: 329.44 g/mol

Monoisotopic Mass: 329.199094 g/mol

Structural Identifiers

IUPAC Name: 3-Methoxy-4-[(7-phenoxyheptyl)oxy]aniline

SMILES: COC1=C(OCCCCCCCOC2=CC=CC=C2)C=CC(N)=C1

InChI String: InChI=1S/C20H27NO3/c1-22-20-16-17(21)12-13-19(20)24-15-9-4-2-3-8-14-23-18-10-6-5-7-11-18/h5-7,10-13,16H,2-4,8-9,14-15,21H2,1H3

InChIKey: WKGPLEUKHRVSIC-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/DTXSID90149215 (accessed May 21, 2018), m-Anisidine, 4-((7-phenoxyheptyl)oxy)-

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

-

4.33 (5)

-

4.58

-

3.24 to 4.91

-

Water Solubility

-

7.19e-06 (4)

-

4.90e-06

-

1.60e-06 to 1.74e-05

mol/L

Density

-

1.09 (2)

-

1.09

-

1.07 to 1.11

g/cm^3

Flash Point

-

237 (2)

-

237

-

210 to 263

°C

Melting Point

-

112 (4)

-

100

-

76.6 to 170

°C

Boiling Point

-

426 (5)

-

442

-

335 to 496

°C

Surface Tension

-

41.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

156 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.06e-06 (4)

-

5.00e-08

-

5.74e-10 to 8.14e-06

mmHg

Viscosity

-

23.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

2.51e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

97.9 (1)

- - - -

cm^3

Molar Volume

-

307 (1)

- - - -

cm^3

Polarizability

-

38.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.33 (5)

4.58

3.24 to 4.91

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.91

Not Available

Not Available

NICEATM

3.24

Not Available

Available

ACD/Labs Consensus

4.29

Not Available

Not Available

ACD/Labs

4.58

Not Available

Not Available

OPERA

4.64

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.19e-06 (4)

4.90e-06

1.60e-06 to 1.74e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.60e-06 mol/L

Not Available

Not Available

NICEATM

2.25e-06 mol/L

Not Available

Available

TEST

7.55e-06 mol/L

TEST Report

Not Available

OPERA

1.74e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.07 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

237 (2)

237

210 to 263

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

263 °C

Not Available

Not Available

TEST

210 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

112 (4)

100

76.6 to 170

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

170 °C

Not Available

Not Available

NICEATM

76.6 °C

Not Available

Available

TEST

90.4 °C

TEST Report

Not Available

OPERA

110 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

426 (5)

442

335 to 496

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

442 °C

Not Available

Not Available

NICEATM

335 °C

Not Available

Available

ACD/Labs

496 °C

Not Available

Not Available

TEST

457 °C

TEST Report

Not Available

OPERA

399 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

156 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

156 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.06e-06 (4)

5.00e-08

5.74e-10 to 8.14e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.14e-06 mmHg

Not Available

Available

ACD/Labs

5.74e-10 mmHg

Not Available

Not Available

TEST

8.26e-08 mmHg

TEST Report

Not Available

OPERA

1.74e-08 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

23.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

23.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.51e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.51e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

97.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

307 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

307 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

12900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.06e-01 (1)

- - - -

days

Bioconcentration Factor

-

277 (3)

-

294

-

38.5 to 498

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

12900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.06e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

277 (3)

294

38.5 to 498

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

294

Not Available

Available

TEST

38.5

TEST Report

Not Available

OPERA

498

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
m-Anisidine, 4-((7-phenoxyheptyl)oxy)-
3-Methoxy-4-[(7-phenoxyheptyl)oxy]aniline
Benzenamine, 3-methoxy-4-[(7-phenoxyheptyl)oxy]-
110331-06-1 Active CAS-RN
BRN 2817434
4-((7-Phenoxyheptyl)oxy)-m-anisidine
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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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