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MUT-37307
1269055-87-9 | DTXSID60155323

Searched by CAS-RN: Found 1 result for '1269055-87-9'.

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Intrinsic Properties

Molecular Formula: C13H11F2NO2

Average Mass: 251.233 g/mol

Monoisotopic Mass: 251.075785 g/mol

Structural Identifiers

IUPAC Name: 5-Ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol

SMILES: CCC1=CC(O)=C(OC2=C(F)N=CC=C2)C=C1F

InChI String: InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3

InChIKey: BJEMGBNLIALWCL-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/DTXSID60155323 (accessed July 22, 2018), MUT-37307

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

-

2.85 (5)

-

2.98

-

1.74 to 3.69

-

Water Solubility

-

3.25e-04 (4)

-

1.44e-04

-

7.62e-06 to 1.00e-03

mol/L

Density

-

1.32 (2)

-

1.32

-

1.30 to 1.35

g/cm^3

Flash Point

-

169 (2)

-

169

-

150 to 188

°C

Melting Point

-

136 (4)

-

130

-

120 to 163

°C

Boiling Point

-

321 (5)

-

325

-

303 to 341

°C

Surface Tension

-

44.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

139 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.21e-04 (4)

-

6.39e-05

-

1.83e-07 to 3.56e-04

mmHg

LogKoa: Octanol-Air

-

9.23 (1)

- - - - -

Henry's Law

-

6.51e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

62.2 (1)

- - - -

cm^3

Molar Volume

-

193 (1)

- - - -

cm^3

Polarizability

-

24.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.85 (5)

2.98

1.74 to 3.69

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.98

Not Available

Not Available

NICEATM

1.74

Not Available

Available

ACD/Labs Consensus

2.80

Not Available

Not Available

ACD/Labs

3.69

Not Available

Not Available

OPERA

3.02

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.25e-04 (4)

1.44e-04

7.62e-06 to 1.00e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.00e-03 mol/L

Not Available

Not Available

NICEATM

3.77e-05 mol/L

Not Available

Available

OPERA

2.50e-04 mol/L

OPERA Model Report

Available

TEST

7.62e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.30 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.30 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

169 (2)

169

150 to 188

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

150 °C

Not Available

Not Available

TEST

188 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

136 (4)

130

120 to 163

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

120 °C

Not Available

Not Available

NICEATM

136 °C

Not Available

Available

OPERA

163 °C

OPERA Model Report

Available

TEST

124 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

321 (5)

325

303 to 341

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

341 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

325 °C

Not Available

Not Available

OPERA

309 °C

OPERA Model Report

Available

TEST

331 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

139 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

139 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.21e-04 (4)

6.39e-05

1.83e-07 to 3.56e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.56e-04 mmHg

Not Available

Available

ACD/Labs

1.27e-04 mmHg

Not Available

Not Available

OPERA

1.83e-07 mmHg

OPERA Model Report

Available

TEST

8.69e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.23

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.51e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.51e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

193 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

193 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

555 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.23e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.14e-01 (1)

- - - -

days

Bioconcentration Factor

-

1680 (3)

-

116

-

56.0 to 4860

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

555 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

555 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.23e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.14e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1680 (3)

116

56.0 to 4860

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4860

Not Available

Available

TEST

116

TEST Report

Not Available

OPERA

56.0

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
MUT-37307
5-Ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
Phenol, 5-ethyl-4-fluoro-2-[(2-fluoro-3-pyridinyl)oxy]-
1269055-87-9 Active CAS-RN
UNII-JKR7O4X730 FDA Registry Number
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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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