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Azoxystrobin
131860-33-8 | DTXSID0032520

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

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Intrinsic Properties

Molecular Formula: C22H17N3O5

Average Mass: 403.394 g/mol

Monoisotopic Mass: 403.116821 g/mol

Structural Identifiers

IUPAC Name: Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate

SMILES: CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1

InChI String: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

InChIKey: WFDXOXNFNRHQEC-GHRIWEEISA-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/DTXSID0032520 (accessed May 27, 2018), Azoxystrobin

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

double bond E

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

2.50 (1)

2.84 (5)

-

2.72

2.50

1.22 to 5.13

-

Water Solubility

1.49e-05 (1)

1.22e-05 (4)

-

9.28e-06

1.49e-05

1.54e-06 to 2.88e-05

mol/L

Density

-

1.34 (2)

-

1.34

-

1.34

g/cm^3

Flash Point

-

287 (2)

-

287

-

270 to 305

°C

Melting Point

116 (2)

154 (4)

116

136

116

115 to 228

°C

Boiling Point

-

457 (5)

-

474

-

337 to 581

°C

Surface Tension

-

66.6 (1)

- - - -

dyn/cm

Vapor Pressure

8.25e-13 (1)

2.99e-11 (4)

-

1.26e-11

8.25e-13

1.67e-13 to 9.42e-11

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.48e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

106 (1)

- - - -

cm^3

Molar Volume

-

300 (1)

- - - -

cm^3

Polarizability

-

42.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.50 (1)

-

2.50

Predicted

2.84 (5)

2.72

1.22 to 5.13

Experimental

Source

Result

PhysPropNCCT

2.50

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.58

Not Available

Not Available

NICEATM

1.22

Not Available

Available

ACD/Labs Consensus

3.54

Not Available

Not Available

ACD/Labs

5.13

Not Available

Not Available

OPERA

2.72

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.49e-05 (1)

-

1.49e-05

Predicted

1.22e-05 (4)

9.28e-06

1.54e-06 to 2.88e-05

Experimental

Source

Result

PhysPropNCCT

1.49e-05 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.88e-05 mol/L

Not Available

Not Available

NICEATM

8.21e-06 mol/L

Not Available

Available

OPERA

1.03e-05 mol/L

OPERA Model Report

Available

TEST

1.54e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (2)

1.34

1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

287 (2)

287

270 to 305

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

305 °C

Not Available

Not Available

TEST

270 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

116 (2)

116

116

Predicted

154 (4)

136

115 to 228

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

116 °C

PhysPropNCCT

116 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

228 °C

Not Available

Not Available

NICEATM

151 °C

Not Available

Available

OPERA

115 °C

OPERA Model Report

Available

TEST

121 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

457 (5)

474

337 to 581

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

533 °C

Not Available

Not Available

NICEATM

337 °C

Not Available

Available

ACD/Labs

581 °C

Not Available

Not Available

OPERA

359 °C

OPERA Model Report

Available

TEST

474 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

8.25e-13 (1)

-

8.25e-13

Predicted

2.99e-11 (4)

1.26e-11

1.67e-13 to 9.42e-11

Experimental

Source

Result

PhysPropNCCT

8.25e-13 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.17e-11 mmHg

Not Available

Available

ACD/Labs

1.67e-13 mmHg

Not Available

Not Available

OPERA

3.54e-12 mmHg

OPERA Model Report

Available

TEST

9.42e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.48e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.48e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

106 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

300 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3310 (2)

-

3310

-

1130 to 5490

L/kg

Atmos. Hydroxylation Rate

-

1.68e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.29 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.31 (1)

- - - -

days

Bioaccumulation Factor

-

30.1 (1)

- - - - -

Bioconcentration Factor

-

707 (4)

-

25.4

-

12.7 to 2770

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3310 (2)

3310

1130 to 5490

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1130 L/kg

Not Available

Not Available

OPERA

5490 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.68e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.31 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

30.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

30.1

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

707 (4)

25.4

12.7 to 2770

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

30.1

Not Available

Not Available

EPISUITE

20.7

Not Available

Not Available

NICEATM

2770

Not Available

Available

OPERA

12.7

OPERA Model Report

Available

Found 23 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Azoxystrobin
Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene)-, methyl ester, (alphaE)-
131860-33-8 Active CAS-RN
Azoxystrobin (free acid)
Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (αE)-
Amistar
Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (E)-
Dynasty
Heritage
Heritage 50DF
Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxypropenoate
Protege
Protege FL
Quadris
Methyl (E)-2-(2-(6-(2-cyanopheoxy)pyrimidin-4-yloxy)phenyl)-3-methoxypropenoate
EINECS Annex I Index 607-256-00-X
UNII-NYH7Y08IPM FDA Registry Number
(alphaE)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene) benzeneacetic acid methyl ester
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxyacrylate
215934-32-0 Deleted CAS-RN
296237-03-1 Deleted CAS-RN
918881-33-1 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7325th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.78e-08

3.00e-06

Ages 12-19

2.96e-08

3.02e-06

Ages 20-65

2.25e-08

1.76e-06

Ages 65+

2.13e-08

2.60e-06

BMI > 30

1.97e-08

2.02e-06

BMI < 30

2.98e-08

2.49e-06

Repro. Age Females

2.56e-08

1.99e-06

Females

2.41e-08

2.42e-06

Males

1.25e-08

1.23e-06

Total

2.46e-08

2.20e-06

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