Success!

Failed to copy.

AGN-PC-0MVG3R
159276-62-7 | DTXSID00432660

Searched by Approved Name: Found 1 result for 'AGN-PC-0MVG3R'.

Image not found
Intrinsic Properties

Molecular Formula: C16H18F2O4

Average Mass: 312.313 g/mol

Monoisotopic Mass: 312.117315 g/mol

Structural Identifiers

IUPAC Name: Diethyl [2-(2,4-difluorophenyl)prop-2-en-1-yl]propanedioate

SMILES: CCOC(=O)C(CC(=C)C1=C(F)C=C(F)C=C1)C(=O)OCC

InChI String: InChI=1S/C16H18F2O4/c1-4-21-15(19)13(16(20)22-5-2)8-10(3)12-7-6-11(17)9-14(12)18/h6-7,9,13H,3-5,8H2,1-2H3

InChIKey: ICXSWEPRNMGYGO-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID00432660 (accessed July 22, 2018), AGN-PC-0MVG3R

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

-

3.71 (4)

-

3.82

-

3.00 to 4.21

-

Water Solubility

-

6.38e-05 (3)

-

7.42e-05

-

3.05e-05 to 8.67e-05

mol/L

Density

-

1.17 (2)

-

1.17

-

1.17

g/cm^3

Flash Point

-

163 (2)

-

163

-

160 to 166

°C

Melting Point

-

49.9 (3)

-

58.1

-

33.5 to 58.2

°C

Boiling Point

-

327 (4)

-

332

-

286 to 360

°C

Surface Tension

-

35.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.26e-05 (4)

-

1.89e-05

-

7.10e-06 to 4.55e-05

mmHg

Viscosity

-

19.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.88 (1)

- - - - -

Henry's Law

-

3.14e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

76.4 (1)

- - - -

cm^3

Molar Volume

-

267 (1)

- - - -

cm^3

Polarizability

-

30.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.71 (4)

3.82

3.00 to 4.21

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.00

Not Available

Available

ACD/Labs Consensus

3.85

Not Available

Not Available

ACD/Labs

3.78

Not Available

Not Available

OPERA

4.21

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.38e-05 (3)

7.42e-05

3.05e-05 to 8.67e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.67e-05 mol/L

Not Available

Available

TEST

3.05e-05 mol/L

TEST Report

Not Available

OPERA

7.42e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (2)

1.17

1.17

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.17 g/cm^3

Not Available

Not Available

TEST

1.17 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

163 (2)

163

160 to 166

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

166 °C

Not Available

Not Available

TEST

160 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

49.9 (3)

58.1

33.5 to 58.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

58.2 °C

Not Available

Available

TEST

58.1 °C

TEST Report

Not Available

OPERA

33.5 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

327 (4)

332

286 to 360

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

286 °C

Not Available

Available

ACD/Labs

360 °C

Not Available

Not Available

TEST

331 °C

TEST Report

Not Available

OPERA

332 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.26e-05 (4)

1.89e-05

7.10e-06 to 4.55e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.47e-05 mmHg

Not Available

Available

ACD/Labs

2.30e-05 mmHg

Not Available

Not Available

TEST

7.10e-06 mmHg

TEST Report

Not Available

OPERA

4.55e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

19.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

19.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.88

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.14e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.14e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

76.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

267 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

267 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1650 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.10e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.49 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.36e-01 (1)

- - - -

days

Bioconcentration Factor

-

67.2 (3)

-

40.9

-

40.9 to 120

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1650 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1650 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.10e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.10e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.49 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.36e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.36e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

67.2 (3)

40.9

40.9 to 120

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

120

Not Available

Available

TEST

40.9

TEST Report

Not Available

OPERA

40.9

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
AGN-PC-0MVG3R
Diethyl [2-(2,4-difluorophenyl)prop-2-en-1-yl]propanedioate
Propanedioic acid, 2-[2-(2,4-difluorophenyl)-2-propen-1-yl]-, diethyl ester
159276-62-7 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound