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1-Ethyl-2-sulfoquinolinium hydroxide, inner salt
4329-91-3 | DTXSID8063416

Searched by CAS-RN: Found 1 result for '4329-91-3'.

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Intrinsic Properties

Molecular Formula: C11H11NO3S

Average Mass: 237.27 g/mol

Monoisotopic Mass: 237.045964 g/mol

Structural Identifiers

IUPAC Name: 1-Ethylquinolin-1-ium-2-sulfonate

SMILES: CC[N+]1=C2C=CC=CC2=CC=C1S([O-])(=O)=O

InChI String: InChI=1S/C11H11NO3S/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)16(13,14)15/h3-8H,2H2,1H3

InChIKey: VDLUATXFGISGEH-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/DTXSID8063416 (accessed April 22, 2018), 1-Ethyl-2-sulfoquinolinium hydroxide, inner salt

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 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.687 (3)

-

-2.49

-

-2.96 to 3.39

-

Water Solubility

-

6.88e-01 (2)

-

6.88e-01

-

1.35e-02 to 1.36

mol/L

Melting Point

-

169 (3)

-

164

-

161 to 182

°C

Boiling Point

-

346 (3)

-

318

-

301 to 419

°C

Vapor Pressure

-

1.00e-06 (2)

-

1.00e-06

-

3.55e-07 to 1.65e-06

mmHg

LogKoa: Octanol-Air

-

9.93 (1)

- - - - -

Henry's Law

-

1.50e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.687 (3)

-2.49

-2.96 to 3.39

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-2.49

Not Available

Not Available

NICEATM

-2.96

Not Available

Available

OPERA

3.39

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.88e-01 (2)

6.88e-01

1.35e-02 to 1.36

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.35e-02 mol/L

Not Available

Available

OPERA

1.36 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (3)

164

161 to 182

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

161 °C

Not Available

Not Available

NICEATM

164 °C

Not Available

Available

OPERA

182 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

346 (3)

318

301 to 419

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

419 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

OPERA

318 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.00e-06 (2)

1.00e-06

3.55e-07 to 1.65e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.65e-06 mmHg

Not Available

Available

OPERA

3.55e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.93

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.50e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

992 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.26 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.44e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.29 (2)

-

3.29

-

2.43e-02 to 6.56

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

992 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

992 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.26 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.44e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.44e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.29 (2)

3.29

2.43e-02 to 6.56

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.43e-02

Not Available

Available

OPERA

6.56

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Ethyl-2-sulfoquinolinium hydroxide, inner salt
1-Ethylquinolin-1-ium-2-sulfonate
Quinolinium, 1-ethyl-2-sulfo-, inner salt
4329-91-3 Active CAS-RN
EINECS 224-365-2
Quinolinium, 1-ethyl-2-sulfo-, hydroxide, inner salt
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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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