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2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one
144237-77-4 | DTXSID70405381

Searched by Approved Name: Found 1 result for 'ST50908308'.

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Intrinsic Properties

Molecular Formula: C11H8F13NO2

Average Mass: 433.169 g/mol

Monoisotopic Mass: 433.034745 g/mol

Structural Identifiers

IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one

SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCOCC1

InChI String: InChI=1S/C11H8F13NO2/c12-6(13,5(26)25-1-3-27-4-2-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2

InChIKey: HYKLUXGMNPOIOG-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/DTXSID70405381 (accessed July 16, 2018), 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.89 (4)

-

5.03

-

2.71 to 6.82

-

Water Solubility

-

2.03e-03 (3)

-

2.22e-03

-

1.04e-05 to 3.86e-03

mol/L

Density

-

1.64 (2)

-

1.64

-

1.58 to 1.70

g/cm^3

Flash Point

-

107 (2)

-

107

-

85.9 to 128

°C

Melting Point

-

-2.80 (3)

-

-20.8

-

-41.4 to 53.8

°C

Boiling Point

-

228 (4)

-

240

-

143 to 287

°C

Surface Tension

-

21.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

99.2 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.97e-03 (4)

-

2.07e-03

-

4.20e-04 to 7.33e-03

mmHg

LogKoa: Octanol-Air

-

4.82 (1)

- - - - -

Henry's Law

-

4.74e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.34 (1)

- - - - -

Molar Refractivity

-

57.9 (1)

- - - -

cm^3

Molar Volume

-

273 (1)

- - - -

cm^3

Polarizability

-

23.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.89 (4)

5.03

2.71 to 6.82

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.71

Not Available

Available

ACD/Labs Consensus

5.02

Not Available

Not Available

ACD/Labs

6.82

Not Available

Not Available

OPERA

5.03

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.03e-03 (3)

2.22e-03

1.04e-05 to 3.86e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.86e-03 mol/L

Not Available

Available

OPERA

2.22e-03 mol/L

OPERA Model Report

Available

TEST

1.04e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.64 (2)

1.64

1.58 to 1.70

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58 g/cm^3

Not Available

Not Available

TEST

1.70 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

107 (2)

107

85.9 to 128

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

128 °C

Not Available

Not Available

TEST

85.9 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-2.80 (3)

-20.8

-41.4 to 53.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

53.8 °C

Not Available

Available

TEST

-41.4 °C

TEST Report

Not Available

OPERA

-20.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

228 (4)

240

143 to 287

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

259 °C

Not Available

Available

ACD/Labs

287 °C

Not Available

Not Available

TEST

221 °C

TEST Report

Not Available

OPERA

143 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

21.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

99.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

99.2 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.97e-03 (4)

2.07e-03

4.20e-04 to 7.33e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.64e-03 mmHg

Not Available

Available

ACD/Labs

2.50e-03 mmHg

Not Available

Not Available

TEST

7.33e-03 mmHg

TEST Report

Not Available

OPERA

4.20e-04 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.82

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.74e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.74e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

57.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

273 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

273 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

451 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.59e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.47 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.09 (1)

- - - -

days

Bioconcentration Factor

-

44.0 (3)

-

13.0

-

4.04 to 115

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

451 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

451 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.59e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.59e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.47 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.09 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

44.0 (3)

13.0

4.04 to 115

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.04

Not Available

Available

TEST

115

TEST Report

Not Available

OPERA

13.0

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-(morpholin-4-yl)heptan-1-one
1-Heptanone, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-morpholinyl)-
144237-77-4 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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