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1-Propanone, 1-(2,4-dimethoxyphenyl)-3-(4-pyridinyl)-, hydrochloride
65373-41-3 | DTXSID80215695

Searched by CAS-RN: Found 1 result for '65373-41-3'.

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Intrinsic Properties

Molecular Formula: C16H18ClNO3

Average Mass: 307.77 g/mol

Monoisotopic Mass: 307.097521 g/mol

Structural Identifiers

IUPAC Name: 1-(2,4-Dimethoxyphenyl)-3-(pyridin-4-yl)propan-1-one--hydrogen chloride (1/1)

SMILES: Cl.COC1=CC(OC)=C(C=C1)C(=O)CCC1=CC=NC=C1

InChI String: InChI=1S/C16H17NO3.ClH/c1-19-13-4-5-14(16(11-13)20-2)15(18)6-3-12-7-9-17-10-8-12;/h4-5,7-11H,3,6H2,1-2H3;1H

InChIKey: PQXAOLQOFIMLCZ-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/DTXSID80215695 (accessed April 26, 2018), 1-Propanone, 1-(2,4-dimethoxyphenyl)-3-(4-pyridinyl)-, hydrochloride

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

-

2.29 (4)

-

2.57

-

1.04 to 2.99

-

Water Solubility

-

3.95e-04 (3)

-

1.49e-04

-

7.31e-05 to 9.63e-04

mol/L

Density

-

1.14 (2)

-

1.14

-

1.13 to 1.15

g/cm^3

Flash Point

-

206 (2)

-

206

-

188 to 225

°C

Melting Point

-

129 (3)

-

110

-

103 to 174

°C

Boiling Point

-

372 (4)

-

352

-

339 to 448

°C

Surface Tension

-

43.6 (2)

-

43.6

-

42.7 to 44.6

dyn/cm

Thermal Conductivity

-

141 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.48e-05 (4)

-

1.19e-06

-

3.29e-08 to 2.57e-04

mmHg

Viscosity

-

26.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.77 (1)

- - - - -

Henry's Law

-

8.42e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

76.8 (1)

- - - -

cm^3

Molar Volume

-

239 (1)

- - - -

cm^3

Polarizability

-

30.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.29 (4)

2.57

1.04 to 2.99

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.04

Not Available

Available

ACD/Labs Consensus

2.63

Not Available

Not Available

ACD/Labs

2.51

Not Available

Not Available

OPERA

2.99

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.95e-04 (3)

1.49e-04

7.31e-05 to 9.63e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.63e-04 mol/L

Not Available

Available

OPERA

1.49e-04 mol/L

OPERA Model Report

Available

TEST

7.31e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.14 (2)

1.14

1.13 to 1.15

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.13 g/cm^3

Not Available

Not Available

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

206 (2)

206

188 to 225

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

225 °C

Not Available

Not Available

TEST

188 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

129 (3)

110

103 to 174

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

110 °C

Not Available

Available

OPERA

174 °C

OPERA Model Report

Available

TEST

103 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

372 (4)

352

339 to 448

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

339 °C

Not Available

Available

ACD/Labs

448 °C

Not Available

Not Available

OPERA

345 °C

OPERA Model Report

Available

TEST

358 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.6 (2)

43.6

42.7 to 44.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.7 dyn/cm

Not Available

Not Available

TEST

44.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

141 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.48e-05 (4)

1.19e-06

3.29e-08 to 2.57e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.57e-04 mmHg

Not Available

Available

ACD/Labs

3.29e-08 mmHg

Not Available

Not Available

OPERA

1.94e-06 mmHg

OPERA Model Report

Available

TEST

4.40e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

26.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

26.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.77

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.42e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.42e-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

76.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

239 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

239 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1020 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.57e-01 (1)

- - - -

days

Bioconcentration Factor

-

947 (3)

-

21.8

-

15.7 to 2800

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1020 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1020 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-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

2.57e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.57e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

947 (3)

21.8

15.7 to 2800

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2800

Not Available

Available

OPERA

15.7

OPERA Model Report

Available

TEST

21.8

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Propanone, 1-(2,4-dimethoxyphenyl)-3-(4-pyridinyl)-, hydrochloride
1-(2,4-Dimethoxyphenyl)-3-(pyridin-4-yl)propan-1-one--hydrogen chloride (1/1)
1-Propanone, 1-(2,4-dimethoxyphenyl)-3-(4-pyridinyl)-, hydrochloride (1:1)
65373-41-3 Active CAS-RN
1-(2,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1-propanone hydrochloride
(Dimethoxy-2,4 phenyl)(beta-(pyridyl-4)ethyl)cetone chlorhydrate
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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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