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1-(4-morpholinophenyl)butan-1-one
199109-88-1 | DTXSID20452209

Searched by Approved Name: Found 1 result for '1-(4-MORPHOLINOPHENYL)BUTAN-1-ONE'.

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Intrinsic Properties

Molecular Formula: C14H19NO2

Average Mass: 233.311 g/mol

Monoisotopic Mass: 233.141579 g/mol

Structural Identifiers

IUPAC Name: 1-[4-(Morpholin-4-yl)phenyl]butan-1-one

SMILES: CCCC(=O)C1=CC=C(C=C1)N1CCOCC1

InChI String: InChI=1S/C14H19NO2/c1-2-3-14(16)12-4-6-13(7-5-12)15-8-10-17-11-9-15/h4-7H,2-3,8-11H2,1H3

InChIKey: JKVSAZTYCZKNDX-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/DTXSID20452209 (accessed July 22, 2018), 1-(4-morpholinophenyl)butan-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

-

2.21 (4)

-

2.21

-

1.75 to 2.69

-

Water Solubility

-

5.59e-03 (3)

-

5.16e-04

-

1.65e-04 to 1.61e-02

mol/L

Density

-

1.08 (2)

-

1.08

-

1.07 to 1.09

g/cm^3

Flash Point

-

185 (2)

-

185

-

174 to 195

°C

Melting Point

-

107 (3)

-

102

-

95.5 to 123

°C

Boiling Point

-

338 (4)

-

329

-

295 to 399

°C

Surface Tension

-

38.9 (2)

-

38.9

-

38.3 to 39.5

dyn/cm

Thermal Conductivity

-

150 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.59e-05 (4)

-

1.23e-05

-

1.40e-06 to 3.76e-05

mmHg

Viscosity

-

12.2 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.53 (1)

- - - - -

Henry's Law

-

1.19e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

67.4 (1)

- - - -

cm^3

Molar Volume

-

217 (1)

- - - -

cm^3

Polarizability

-

26.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.21 (4)

2.21

1.75 to 2.69

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.75

Not Available

Available

ACD/Labs Consensus

2.22

Not Available

Not Available

ACD/Labs

2.19

Not Available

Not Available

OPERA

2.69

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.59e-03 (3)

5.16e-04

1.65e-04 to 1.61e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.65e-04 mol/L

Not Available

Available

TEST

5.16e-04 mol/L

TEST Report

Not Available

OPERA

1.61e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.07 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

185 (2)

185

174 to 195

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

195 °C

Not Available

Not Available

TEST

174 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

107 (3)

102

95.5 to 123

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

102 °C

Not Available

Available

TEST

95.5 °C

TEST Report

Not Available

OPERA

123 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

338 (4)

329

295 to 399

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

331 °C

Not Available

Available

ACD/Labs

399 °C

Not Available

Not Available

TEST

326 °C

TEST Report

Not Available

OPERA

295 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.9 (2)

38.9

38.3 to 39.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.5 dyn/cm

Not Available

Not Available

TEST

38.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

150 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.59e-05 (4)

1.23e-05

1.40e-06 to 3.76e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.76e-05 mmHg

Not Available

Available

ACD/Labs

1.40e-06 mmHg

Not Available

Not Available

TEST

1.53e-05 mmHg

TEST Report

Not Available

OPERA

9.24e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

12.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

12.2 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.53

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.19e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.19e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

67.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

217 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

217 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

701 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.37e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.28e-01 (1)

- - - -

days

Bioconcentration Factor

-

313 (3)

-

18.7

-

17.0 to 903

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

701 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

701 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-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

8.28e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.28e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

313 (3)

18.7

17.0 to 903

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

903

Not Available

Available

TEST

18.7

TEST Report

Not Available

OPERA

17.0

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-(4-morpholinophenyl)butan-1-one
1-[4-(Morpholin-4-yl)phenyl]butan-1-one
1-Butanone, 1-[4-(4-morpholinyl)phenyl]-
199109-88-1 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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