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Acrylonitrile
107-13-1 | DTXSID5020029

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID5020029'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C3H3N

Average Mass: 53.064 g/mol

Monoisotopic Mass: 53.026549 g/mol

Structural Identifiers

IUPAC Name: Prop-2-enenitrile

SMILES: C=CC#N

InChI String: InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

InChIKey: NLHHRLWOUZZQLW-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/DTXSID5020029 (accessed July 16, 2018), Acrylonitrile

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

0.25 (1)

2.39e-01 (5)

-

2.04e-01

0.25

1.29e-01 to 4.63e-01

-

Water Solubility

1.40 (1)

1.56 (4)

-

1.35

1.40

6.90e-01 to 2.87

mol/L

Density

-

8.50e-01 (2)

-

8.50e-01

-

7.98e-01 to 9.01e-01

g/cm^3

Flash Point

-

9.52 (2)

-

9.52

-

0.0 to 19.0

°C

Melting Point

-83.5 (6)

-63.5 (4)

-83.8

-65.2

-84.0 to -82.2

-77.4 to -46.3

°C

Boiling Point

77.4 (4)

89.3 (5)

77.4

91.3

77.2 to 77.5

76.3 to 107

°C

Surface Tension

-

26.0 (2)

-

26.0

-

25.0 to 27.0

dyn/cm

Thermal Conductivity

-

154 (1)

- - - -

mW/(m*K)

Vapor Pressure

108 (1)

77.9 (4)

-

84.0

108

46.5 to 97.1

mmHg

LogKoa: Octanol-Air

-

2.44 (1)

- - - - -

Henry's Law

1.38e-04 (1)

7.03e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.39 (1)

- - - - -

Molar Refractivity

-

15.6 (1)

- - - -

cm^3

Molar Volume

-

66.5 (1)

- - - -

cm^3

Polarizability

-

6.18 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.25 (1)

-

0.25

Predicted

2.39e-01 (5)

2.04e-01

1.29e-01 to 4.63e-01

Experimental

Source

Result

PhysPropNCCT

0.25

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.21

Not Available

Not Available

NICEATM

2.04e-01

Not Available

Available

ACD/Labs Consensus

4.63e-01

Not Available

Not Available

ACD/Labs

1.89e-01

Not Available

Not Available

OPERA

1.29e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.40 (1)

-

1.40

Predicted

1.56 (4)

1.35

6.90e-01 to 2.87

Experimental

Source

Result

PhysPropNCCT

1.40 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.53e-01 mol/L

Not Available

Not Available

NICEATM

2.87 mol/L

Not Available

Available

TEST

6.90e-01 mol/L

TEST Report

Not Available

OPERA

1.84 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.50e-01 (2)

8.50e-01

7.98e-01 to 9.01e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

7.98e-01 g/cm^3

Not Available

Not Available

TEST

9.01e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

9.52 (2)

9.52

0.0 to 19.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

0.0 °C

Not Available

Not Available

TEST

19.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-83.5 (6)

-83.8

-84.0 to -82.2

Predicted

-63.5 (4)

-65.2

-77.4 to -46.3

Experimental

Source

Result

NIOSH

-82.2 °C

Jean-Claude Bradley Open Melting Point Dataset

-83.5 °C

Jean-Claude Bradley Open Melting Point Dataset

-84.0 °C

Alfa Aesar

-84.0 °C

Alfa Aesar

-84.0 °C

PhysPropNCCT

-83.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-72.4 °C

Not Available

Not Available

NICEATM

-58.0 °C

Not Available

Available

TEST

-46.3 °C

TEST Report

Not Available

OPERA

-77.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

77.4 (4)

77.4

77.2 to 77.5

Predicted

89.3 (5)

91.3

76.3 to 107

Experimental

Source

Result

NIOSH

77.2 °C

Alfa Aesar

77.5 °C

Alfa Aesar

77.5 °C

PhysPropNCCT

77.3 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

94.7 °C

Not Available

Not Available

NICEATM

76.3 °C

Not Available

Available

ACD/Labs

77.3 °C

Not Available

Not Available

TEST

107 °C

TEST Report

Not Available

OPERA

91.3 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

26.0 (2)

26.0

25.0 to 27.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.0 dyn/cm

Not Available

Not Available

TEST

27.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

154 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

108 (1)

-

108

Predicted

77.9 (4)

84.0

46.5 to 97.1

Experimental

Source

Result

PhysPropNCCT

108 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

91.2 mmHg

Not Available

Available

ACD/Labs

97.1 mmHg

Not Available

Not Available

TEST

76.7 mmHg

TEST Report

Not Available

OPERA

46.5 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

2.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.44

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

1.38e-04 (1)

-

-
Predicted

7.03e-05 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.38e-04 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.03e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.39

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

15.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

66.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.5 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

6.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

6.18 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

16.3 (2)

-

16.3

-

4.11 to 28.6

L/kg

Atmos. Hydroxylation Rate

4.10e-12 (1)

4.66e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.52e-01 (1)

- - - -

days

Bioaccumulation Factor

-

1.03 (1)

- - - - -

Bioconcentration Factor

-

2.97 (4)

-

3.12

-

1.03 to 4.60

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

16.3 (2)

16.3

4.11 to 28.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

28.6 L/kg

Not Available

Not Available

OPERA

4.11 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

4.10e-12 (1)

-

-
Predicted

4.66e-12 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

4.10e-12 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.66e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.52e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.52e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

1.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.03

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.97 (4)

3.12

1.03 to 4.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.03

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

3.08

Not Available

Available

OPERA

4.60

OPERA Model Report

Available

Found 45 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acrylonitrile
Prop-2-enenitrile
2-Propenenitrile
107-13-1 Active CAS-RN
2-Propenenitrile
4-02-00-01473 Beilstein Registry Number
acrilonitrilo
ACRYLNITRIL
Acrylon
Acrylonitril
Carbacryl
Cyanoethene
Cyanoethylene
Fumigrain
NSC 6362
PROP-2-ENENITRILE
Propenenitrile
UN 1093
Vinyl cyanide
Acritet
Acrylonitrile monomer
BRN 0605310
Caswell No. 010
EINECS 203-466-5
EPA Pesticide Chemical Code 000601
Miller's fumigrain
NCI-C50215
RCRA waste number U009
Akrylonitril
Akrylonitryl
Cianuro di vinile
Nitrile acrilico
Vinylkyanid
UNII-MP1U0D42PE FDA Registry Number
Acrylsaeurenitril
cyanure de vinyle
nitrile acrylique
1006710-56-0 Deleted CAS-RN
1197872-06-2 Deleted CAS-RN
1221168-60-0 Deleted CAS-RN
1309882-90-3 Deleted CAS-RN
29754-21-0 Deleted CAS-RN
63908-52-1 Deleted CAS-RN
769126-92-3 Deleted CAS-RN
769134-66-9 Deleted CAS-RN
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Toxics Release Inventory


National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

521st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.86e-06

4.81e-04

Ages 12-19

2.90e-06

2.05e-04

Ages 20-65

2.24e-06

2.78e-04

Ages 65+

2.14e-06

1.77e-04

BMI > 30

2.26e-06

1.81e-04

BMI < 30

2.28e-06

1.64e-04

Repro. Age Females

1.27e-06

9.65e-05

Females

1.81e-06

1.06e-04

Males

4.51e-06

3.70e-04

Total

2.82e-06

2.75e-04

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