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Quinaldine, 8-nitro-
881-07-2 | DTXSID30236815

Searched by CAS-RN: Found 1 result for '881-07-2'.

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Intrinsic Properties

Molecular Formula: C10H8N2O2

Average Mass: 188.186 g/mol

Monoisotopic Mass: 188.058578 g/mol

Structural Identifiers

IUPAC Name: 2-Methyl-8-nitroquinoline

SMILES: CC1=NC2=C(C=CC=C2[N+]([O-])=O)C=C1

InChI String: InChI=1S/C10H8N2O2/c1-7-5-6-8-3-2-4-9(12(13)14)10(8)11-7/h2-6H,1H3

InChIKey: UHPGVDHXHDPYQP-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/DTXSID30236815 (accessed June 19, 2018), Quinaldine, 8-nitro-

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.99 (1)

1.97 (5)

-

2.04

1.99

1.07 to 2.51

-

Water Solubility

-

2.67e-03 (4)

-

1.77e-03

-

9.44e-04 to 6.20e-03

mol/L

Density

-

1.31 (2)

-

1.31

-

1.30 to 1.33

g/cm^3

Flash Point

-

151 (2)

-

151

-

150 to 152

°C

Melting Point

139 (6)

130 (4)

138

120

138 to 140

106 to 174

°C

Boiling Point

-

319 (5)

-

316

-

310 to 329

°C

Surface Tension

-

57.2 (1)

- - - -

dyn/cm

Thermal Conductivity

-

143 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.73e-04 (4)

-

4.08e-04

-

9.11e-06 to 6.67e-04

mmHg

Viscosity

-

10.2 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.91 (1)

- - - - -

Henry's Law

-

8.01e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

53.6 (1)

- - - -

cm^3

Molar Volume

-

145 (1)

- - - -

cm^3

Polarizability

-

21.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.99 (1)

-

1.99

Predicted

1.97 (5)

2.04

1.07 to 2.51

Experimental

Source

Result

PhysPropNCCT

1.99

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.51

Not Available

Not Available

NICEATM

1.07

Not Available

Available

ACD/Labs Consensus

2.32

Not Available

Not Available

ACD/Labs

1.93

Not Available

Not Available

OPERA

2.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.67e-03 (4)

1.77e-03

9.44e-04 to 6.20e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.17e-03 mol/L

Not Available

Not Available

NICEATM

6.20e-03 mol/L

Not Available

Available

OPERA

1.38e-03 mol/L

OPERA Model Report

Available

TEST

9.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.30 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.30 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

151 (2)

151

150 to 152

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

150 °C

Not Available

Not Available

TEST

152 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

139 (6)

138

138 to 140

Predicted

130 (4)

120

106 to 174

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

140 °C

Jean-Claude Bradley Open Melting Point Dataset

138 °C

TCI

138 °C

Alfa Aesar

138 °C

Alfa Aesar

138 °C

PhysPropNCCT

140 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

116 °C

Not Available

Not Available

NICEATM

174 °C

Not Available

Available

OPERA

123 °C

OPERA Model Report

Available

TEST

106 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

319 (5)

316

310 to 329

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

329 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

324 °C

Not Available

Not Available

OPERA

313 °C

OPERA Model Report

Available

TEST

316 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.2 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

143 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

143 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.73e-04 (4)

4.08e-04

9.11e-06 to 6.67e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.67e-04 mmHg

Not Available

Available

ACD/Labs

4.83e-04 mmHg

Not Available

Not Available

OPERA

9.11e-06 mmHg

OPERA Model Report

Available

TEST

3.33e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

10.2 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.91

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.01e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.01e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

53.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.2 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

-

3.20e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.61e-01 (1)

- - - -

days

Bioconcentration Factor

-

92.8 (3)

-

23.2

-

12.1 to 243

-

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

3.20e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.20e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.61e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.61e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

92.8 (3)

23.2

12.1 to 243

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

243

Not Available

Available

OPERA

12.1

OPERA Model Report

Available

TEST

23.2

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Quinaldine, 8-nitro-
2-Methyl-8-nitroquinoline
Quinoline, 2-methyl-8-nitro-
881-07-2 Active CAS-RN
5-20-07-00387 Beilstein Registry Number
BRN 0145077
EINECS 212-919-6
8-Nitroquinaldine
NSC 163380
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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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