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Glycine, N-((5-ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinolin-7-yl)carbonyl)-, ethyl ester
110261-15-9 | DTXSID50149190

Searched by CAS-RN: Found 1 result for '110261-15-9'.

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Intrinsic Properties

Molecular Formula: C17H18N2O6

Average Mass: 346.339 g/mol

Monoisotopic Mass: 346.116486 g/mol

Structural Identifiers

IUPAC Name: Ethyl N-(5-ethyl-8-oxo-5,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)glycinate

SMILES: CCOC(=O)CNC(=O)C1=CN(CC)C2=CC3=C(OCO3)C=C2C1=O

InChI String: InChI=1S/C17H18N2O6/c1-3-19-8-11(17(22)18-7-15(20)23-4-2)16(21)10-5-13-14(6-12(10)19)25-9-24-13/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,22)

InChIKey: HLYQLXAVWJMPDR-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/DTXSID50149190 (accessed July 22, 2018), Glycine, N-((5-ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinolin-7-yl)carbonyl)-, ethyl ester

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

-

1.60 (5)

-

1.27

-

1.04 to 2.43

-

Water Solubility

-

9.62e-05 (4)

-

9.49e-05

-

3.62e-05 to 1.59e-04

mol/L

Density

-

1.35 (2)

-

1.35

-

1.35

g/cm^3

Flash Point

-

283 (2)

-

283

-

260 to 307

°C

Melting Point

-

179 (4)

-

172

-

148 to 224

°C

Boiling Point

-

447 (5)

-

465

-

304 to 584

°C

Surface Tension

-

53.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

156 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.36e-08 (4)

-

3.27e-09

-

1.28e-13 to 4.80e-08

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

7.99e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

85.7 (1)

- - - -

cm^3

Molar Volume

-

257 (1)

- - - -

cm^3

Polarizability

-

34.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.60 (5)

1.27

1.04 to 2.43

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.43

Not Available

Not Available

NICEATM

1.04

Not Available

Available

ACD/Labs Consensus

1.11

Not Available

Not Available

ACD/Labs

1.27

Not Available

Not Available

OPERA

2.18

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.62e-05 (4)

9.49e-05

3.62e-05 to 1.59e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.59e-04 mol/L

Not Available

Not Available

NICEATM

3.62e-05 mol/L

Not Available

Available

TEST

1.50e-04 mol/L

TEST Report

Not Available

OPERA

4.01e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

283 (2)

283

260 to 307

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

307 °C

Not Available

Not Available

TEST

260 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

179 (4)

172

148 to 224

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

224 °C

Not Available

Not Available

NICEATM

159 °C

Not Available

Available

TEST

186 °C

TEST Report

Not Available

OPERA

148 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

447 (5)

465

304 to 584

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

525 °C

Not Available

Not Available

NICEATM

304 °C

Not Available

Available

ACD/Labs

584 °C

Not Available

Not Available

TEST

465 °C

TEST Report

Not Available

OPERA

358 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

156 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

156 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.36e-08 (4)

3.27e-09

1.28e-13 to 4.80e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.80e-08 mmHg

Not Available

Available

ACD/Labs

1.28e-13 mmHg

Not Available

Not Available

TEST

9.20e-10 mmHg

TEST Report

Not Available

OPERA

5.63e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.99e-11 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

85.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

257 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

257 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

883 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.86e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.25 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.16 (1)

- - - -

days

Bioconcentration Factor

-

3.88 (3)

-

2.65

-

1.13 to 7.85

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

883 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

883 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.86e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.86e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.25 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.16 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.88 (3)

2.65

1.13 to 7.85

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.13

Not Available

Available

TEST

2.65

TEST Report

Not Available

OPERA

7.85

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Glycine, N-((5-ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinolin-7-yl)carbonyl)-, ethyl ester
Ethyl N-(5-ethyl-8-oxo-5,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)glycinate
Glycine, N-[(5-ethyl-5,8-dihydro-8-oxo-1,3-dioxolo[4,5-g]quinolin-7-yl)carbonyl]-, ethyl ester
110261-15-9 Active CAS-RN
BRN 5639701
5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxolo-(4,5-g)quinoline-7-carboxylic ethoxycarbonylmethylamide
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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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