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Aniline
62-53-3 | DTXSID8020090

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID8020090'.

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Intrinsic Properties

Molecular Formula: C6H7N

Average Mass: 93.129 g/mol

Monoisotopic Mass: 93.057849 g/mol

Structural Identifiers

IUPAC Name: Aniline

SMILES: NC1=CC=CC=C1

InChI String: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

InChIKey: PAYRUJLWNCNPSJ-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/DTXSID8020090 (accessed May 25, 2018), Aniline

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

0.9 (2)

9.96e-01 (5)

0.9

1.06

0.9

7.34e-01 to 1.17

-

Water Solubility

3.87e-01 (1)

3.48e-01 (4)

-

3.51e-01

3.87e-01

2.24e-01 to 4.68e-01

mol/L

Density

-

1.06 (2)

-

1.06

-

1.02 to 1.11

g/cm^3

Flash Point

-

84.5 (2)

-

84.5

-

70.0 to 98.9

°C

Melting Point

-6.07 (9)

8.54 (4)

-6.00

6.53e-01

-6.30 to -6.00

-6.16 to 39.0

°C

Boiling Point

184 (5)

187 (5)

184

184

184

178 to 196

°C

Surface Tension

-

40.0 (2)

-

40.0

-

38.3 to 41.7

dyn/cm

Thermal Conductivity

-

165 (1)

- - - -

mW/(m*K)

Vapor Pressure

4.90e-01 (1)

4.14e-01 (4)

-

3.21e-01

4.90e-01

2.83e-01 to 7.33e-01

mmHg

Viscosity

-

2.62 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.94 (1)

- - - - -

Henry's Law

2.02e-06 (1)

1.94e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

30.5 (1)

- - - -

cm^3

Molar Volume

-

91.7 (1)

- - - -

cm^3

Polarizability

-

12.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.9 (2)

0.9

0.9

Predicted

9.96e-01 (5)

1.06

7.34e-01 to 1.17

Experimental

Source

Result

Egon Willighagen

0.9

PhysPropNCCT

0.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.08

Not Available

Not Available

NICEATM

7.34e-01

Not Available

Available

ACD/Labs Consensus

1.17

Not Available

Not Available

ACD/Labs

9.36e-01

Not Available

Not Available

OPERA

1.06

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

3.87e-01 (1)

-

3.87e-01

Predicted

3.48e-01 (4)

3.51e-01

2.24e-01 to 4.68e-01

Experimental

Source

Result

PhysPropNCCT

3.87e-01 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.24e-01 mol/L

Not Available

Not Available

NICEATM

4.25e-01 mol/L

Not Available

Available

TEST

2.77e-01 mol/L

TEST Report

Not Available

OPERA

4.68e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (2)

1.06

1.02 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.02 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

84.5 (2)

84.5

70.0 to 98.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.0 °C

Not Available

Not Available

TEST

98.9 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-6.07 (9)

-6.00

-6.30 to -6.00

Predicted

8.54 (4)

6.53e-01

-6.16 to 39.0

Boiling Point

Average

Median

Range

Experimental

184 (5)

184

184

Predicted

187 (5)

184

178 to 196

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

184 °C

NIOSH

184 °C

Alfa Aesar

184 °C

Alfa Aesar

184 °C

PhysPropNCCT

184 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

184 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

ACD/Labs

184 °C

Not Available

Not Available

TEST

192 °C

TEST Report

Not Available

OPERA

196 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.0 (2)

40.0

38.3 to 41.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.7 dyn/cm

Not Available

Not Available

TEST

38.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

165 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

165 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

4.90e-01 (1)

-

4.90e-01

Predicted

4.14e-01 (4)

3.21e-01

2.83e-01 to 7.33e-01

Experimental

Source

Result

PhysPropNCCT

4.90e-01 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.23e-01 mmHg

Not Available

Available

ACD/Labs

7.33e-01 mmHg

Not Available

Not Available

TEST

3.19e-01 mmHg

TEST Report

Not Available

OPERA

2.83e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.62 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.94

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

2.02e-06 (1)

-

-
Predicted

1.94e-06 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

2.02e-06 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.94e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

30.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

91.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.7 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

39.8 (1)

35.6 (2)

-

35.6

39.8

25.2 to 46.0

L/kg

Atmos. Hydroxylation Rate

1.11e-10 (1)

8.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.57 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

1.66e-01 (1)

1.75e-01 (1)

- - - -

days

Bioaccumulation Factor

-

1.62 (1)

- - - - -

Bioconcentration Factor

1.62 (1)

3.07 (5)

-

2.86

1.62

1.62 to 5.38

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

39.8 (1)

-

39.8

Predicted

35.6 (2)

35.6

25.2 to 46.0

Experimental

Source

Result

PhysPropNCCT

39.8 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

25.2 L/kg

Not Available

Not Available

OPERA

46.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

1.11e-10 (1)

-

-
Predicted

8.32e-11 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.11e-10 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.57 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

1.66e-01 (1)

-

-
Predicted

1.75e-01 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.66e-01 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.62

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

1.62 (1)

-

1.62

Predicted

3.07 (5)

2.86

1.62 to 5.38

Experimental

Source

Result

PhysPropNCCT

1.62

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.62

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

2.31

Not Available

Available

TEST

5.38

TEST Report

Not Available

OPERA

2.86

OPERA Model Report

Available

Found 39 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aniline
Benzenamine
62-53-3 Active CAS-RN
Benzenamine
6253-3 Aniline
Aminobenzene
Aminophen
ANILIN, REIN
ANILIN, TECHNISCH
anilina
Benzene, amino-
Benzeneamine
Blue Oil
NCI 176889
Phenylamine
UN 1547
C.I. Oxidation Base 1
Aniline oil
Arylamine
Benzene, amino
Caswell No. 051C
CI Oxidation Base 1
EINECS 200-539-3
EPA Pesticide Chemical Code 251400
NCI-C03736
RCRA waste number U012
Huile d'aniline
UNII-SIR7XX2F1K FDA Registry Number
Anilin
Aniline hydrobromide
Aniline reagent
Anyvim
Benzidam
Cyanol
D'Aniline
Krystallin
kyanol
146997-94-6 Deleted CAS-RN
37342-16-8 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:

433rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.01e-05

1.14e-03

Ages 12-19

5.30e-06

2.76e-04

Ages 20-65

3.22e-06

3.67e-04

Ages 65+

2.90e-06

3.12e-04

BMI > 30

4.30e-06

3.02e-04

BMI < 30

4.92e-06

2.97e-04

Repro. Age Females

2.72e-06

2.00e-04

Females

2.74e-06

2.62e-04

Males

6.91e-06

5.95e-04

Total

4.94e-06

3.95e-04

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