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Peroxyacetyl nitrate
2278-22-0 | DTXSID4062301

Searched by Approved Name: Found 1 result for 'Peroxyacetyl nitrate'.

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Intrinsic Properties

Molecular Formula: C2H3NO5

Average Mass: 121.048 g/mol

Monoisotopic Mass: 121.001122 g/mol

Structural Identifiers

IUPAC Name: 1-(Nitroperoxy)ethan-1-one

SMILES: CC(=O)OO[N+]([O-])=O

InChI String: InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3

InChIKey: VGQXTTSVLMQFHM-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/DTXSID4062301 (accessed April 22, 2018), Peroxyacetyl nitrate

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

SRS/ChemID matched; SRS trust index 2

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.80e-02 (5)

-

0.52

-

-1.61 to 8.14e-01

-

Water Solubility

-

3.02 (4)

-

6.56e-01

-

4.30e-02 to 10.7

mol/L

Density

-

1.35 (2)

-

1.35

-

1.26 to 1.44

g/cm^3

Flash Point

-

67.0 (2)

-

67.0

-

49.3 to 84.7

°C

Melting Point

-

-25.4 (4)

-

-35.4

-

-42.0 to 11.1

°C

Boiling Point

106 (1)

128 (5)

-

122

106

107 to 156

°C

Surface Tension

-

39.1 (2)

-

39.1

-

35.9 to 42.3

dyn/cm

Vapor Pressure

29.2 (1)

13.3 (4)

-

9.91

29.2

2.90 to 30.4

mmHg

Viscosity

-

8.24e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

2.81 (1)

- - - - -

Henry's Law

2.78e-04 (1)

1.18e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.41 (1)

- - - - -

Molar Refractivity

-

20.9 (1)

- - - -

cm^3

Molar Volume

-

84.2 (1)

- - - -

cm^3

Polarizability

-

8.27 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.80e-02 (5)

0.52

-1.61 to 8.14e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.190

Not Available

Not Available

NICEATM

5.57e-01

Not Available

Available

ACD/Labs Consensus

8.14e-01

Not Available

Not Available

ACD/Labs

0.52

Not Available

Not Available

OPERA

-1.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.02 (4)

6.56e-01

4.30e-02 to 10.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.20 mol/L

Not Available

Not Available

NICEATM

10.7 mol/L

Not Available

Available

OPERA

4.30e-02 mol/L

OPERA Model Report

Available

TEST

1.09e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.26 to 1.44

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.44 g/cm^3

Not Available

Not Available

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

67.0 (2)

67.0

49.3 to 84.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.7 °C

Not Available

Not Available

TEST

49.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-25.4 (4)

-35.4

-42.0 to 11.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-39.5 °C

Not Available

Not Available

NICEATM

11.1 °C

Not Available

Available

OPERA

-42.0 °C

OPERA Model Report

Available

TEST

-31.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

106 (1)

-

106

Predicted

128 (5)

122

107 to 156

Experimental

Source

Result

PhysPropNCCT

106 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

140 °C

Not Available

Not Available

NICEATM

107 °C

Not Available

Available

ACD/Labs

156 °C

Not Available

Not Available

OPERA

122 °C

OPERA Model Report

Available

TEST

115 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.1 (2)

39.1

35.9 to 42.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.3 dyn/cm

Not Available

Not Available

TEST

35.9 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

29.2 (1)

-

29.2

Predicted

13.3 (4)

9.91

2.90 to 30.4

Experimental

Source

Result

PhysPropNCCT

29.2 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

30.4 mmHg

Not Available

Available

ACD/Labs

2.90 mmHg

Not Available

Not Available

OPERA

13.7 mmHg

OPERA Model Report

Available

TEST

6.10 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.24e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.24e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

2.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.81

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

2.78e-04 (1)

-

-
Predicted

1.18e-04 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

2.78e-04 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

20.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

84.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.2 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

8.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.27 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

6.27 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

1.00e-13 (1)

9.98e-14 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.46 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.29e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.98 (2)

-

1.98

-

1.30 to 2.66

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

6.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.27 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

1.00e-13 (1)

-

-
Predicted

9.98e-14 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.00e-13 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.98e-14 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.46 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.29e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.98 (2)

1.98

1.30 to 2.66

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.30

Not Available

Available

OPERA

2.66

OPERA Model Report

Available

Found 18 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Peroxyacetyl nitrate
1-(Nitroperoxy)ethan-1-one
2278-22-0 Active CAS-RN
Peroxide, acetyl nitro
Acetyl pernitrate
Acetyl peroxynitrate
Ethanone, 1-(nitrodioxy)-
Methylcarbonyl peroxynitrate
nitrate de peroxyacetyle
nitrato de peroxiacetilo
Nitric acid, anhydride with ethaneperoxoic acid
Peroxyacetic acid, anhydride with HNO3
Peroxyacetylnitrat
BRN 1906650
EINECS 218-905-6
Nitric acid, anhydride with peroxyacetic acid
UNII-SQ8V0P4N89 FDA Registry Number
325458-41-1 Deleted 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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