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Dietifen
3686-78-0 | DTXSID90190348

Searched by CAS-RN: Found 1 result for '3686-78-0'.

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Intrinsic Properties

Molecular Formula: C21H27NO2

Average Mass: 325.452 g/mol

Monoisotopic Mass: 325.204179 g/mol

Structural Identifiers

IUPAC Name: 1-{4-[2-(Diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one

SMILES: CCN(CC)CCOC1=CC=C(C=C1)C(=O)CCC1=CC=CC=C1

InChI String: InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-20-13-11-19(12-14-20)21(23)15-10-18-8-6-5-7-9-18/h5-9,11-14H,3-4,10,15-17H2,1-2H3

InChIKey: KMICWMXRUOETFR-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/DTXSID90190348 (accessed July 22, 2018), Dietifen

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

-

3.99 (5)

-

4.07

-

3.03 to 4.83

-

Water Solubility

-

3.19e-04 (4)

-

9.52e-05

-

3.01e-05 to 1.06e-03

mol/L

Density

-

1.06 (1)

- - - -

g/cm^3

Flash Point

-

227 (2)

-

227

-

219 to 235

°C

Melting Point

-

97.2 (4)

-

82.1

-

69.7 to 155

°C

Boiling Point

-

396 (5)

-

407

-

334 to 464

°C

Surface Tension

-

44.4 (1)

- - - -

dyn/cm

Thermal Conductivity

-

153 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.95e-07 (4)

-

1.76e-07

-

8.53e-09 to 4.20e-07

mmHg

Viscosity

-

31.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

5.95e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.99 (5)

4.07

3.03 to 4.83

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.63

Not Available

Not Available

NICEATM

3.03

Not Available

Available

ACD/Labs Consensus

4.07

Not Available

Not Available

ACD/Labs

4.83

Not Available

Not Available

OPERA

3.38

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.19e-04 (4)

9.52e-05

3.01e-05 to 1.06e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.01e-05 mol/L

Not Available

Not Available

NICEATM

1.06e-03 mol/L

Not Available

Available

OPERA

1.17e-04 mol/L

OPERA Model Report

Available

TEST

7.36e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

227 (2)

227

219 to 235

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

235 °C

Not Available

Not Available

TEST

219 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

97.2 (4)

82.1

69.7 to 155

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

155 °C

Not Available

Not Available

NICEATM

69.7 °C

Not Available

Available

OPERA

88.3 °C

OPERA Model Report

Available

TEST

75.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

396 (5)

407

334 to 464

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

421 °C

Not Available

Not Available

NICEATM

334 °C

Not Available

Available

ACD/Labs

464 °C

Not Available

Not Available

OPERA

356 °C

OPERA Model Report

Available

TEST

407 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

44.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.95e-07 (4)

1.76e-07

8.53e-09 to 4.20e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.05e-07 mmHg

Not Available

Available

ACD/Labs

8.53e-09 mmHg

Not Available

Not Available

OPERA

4.20e-07 mmHg

OPERA Model Report

Available

TEST

1.47e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

31.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

31.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.95e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.95e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1750 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.83e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.07 (1)

- - - -

days

Bioconcentration Factor

-

91.1 (3)

-

28.2

-

3.79 to 241

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1750 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1750 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.83e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.83e-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

1.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

91.1 (3)

28.2

3.79 to 241

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.79

Not Available

Available

OPERA

241

OPERA Model Report

Available

TEST

28.2

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dietifen
1-{4-[2-(Diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one
1-Propanone, 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-phenyl-
3686-78-0 Active CAS-RN
Dietifene
Dietifeno
Dietifenum
4'-(2-Diethylaminoethoxy)-3-phenylpropiophenon
UNII-UO003HH66V 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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