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Propanedioic acid, ((4-oxo-3(4H)-quinazolinyl)methyl)-, diethyl ester, dihydrochloride
75159-43-2 | DTXSID20226144

Searched by CAS-RN: Found 1 result for '75159-43-2'.

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Intrinsic Properties

Molecular Formula: C16H20Cl2N2O5

Average Mass: 391.25 g/mol

Monoisotopic Mass: 390.074927 g/mol

Structural Identifiers

IUPAC Name: Diethyl [(4-oxoquinazolin-3(4H)-yl)methyl]propanedioate--hydrogen chloride (1/2)

SMILES: Cl.Cl.CCOC(=O)C(CN1C=NC2=CC=CC=C2C1=O)C(=O)OCC

InChI String: InChI=1S/C16H18N2O5.2ClH/c1-3-22-15(20)12(16(21)23-4-2)9-18-10-17-13-8-6-5-7-11(13)14(18)19;;/h5-8,10,12H,3-4,9H2,1-2H3;2*1H

InChIKey: JSKLNTDREMQACO-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/DTXSID20226144 (accessed May 21, 2018), Propanedioic acid, ((4-oxo-3(4H)-quinazolinyl)methyl)-, diethyl ester, dihydrochloride

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

-

1.56 (4)

-

1.73

-

6.49e-01 to 2.15

-

Water Solubility

-

4.83e-04 (3)

-

6.26e-04

-

4.95e-05 to 7.73e-04

mol/L

Density

-

1.46 (2)

-

1.46

-

1.26 to 1.66

g/cm^3

Flash Point

-

251 (2)

-

251

-

237 to 264

°C

Melting Point

-

143 (3)

-

151

-

114 to 164

°C

Boiling Point

-

372 (3)

-

341

-

307 to 469

°C

Surface Tension

-

46.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.87e-07 (4)

-

1.13e-07

-

5.73e-10 to 5.19e-07

mmHg

LogKoa: Octanol-Air

-

8.91 (1)

- - - - -

Henry's Law

-

1.45e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

83.2 (1)

- - - -

cm^3

Molar Volume

-

252 (1)

- - - -

cm^3

Polarizability

-

33.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.56 (4)

1.73

6.49e-01 to 2.15

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.46

Not Available

Available

ACD/Labs Consensus

2.00

Not Available

Not Available

ACD/Labs

2.15

Not Available

Not Available

OPERA

6.49e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.83e-04 (3)

6.26e-04

4.95e-05 to 7.73e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.95e-05 mol/L

Not Available

Available

OPERA

6.26e-04 mol/L

OPERA Model Report

Available

TEST

7.73e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.46 (2)

1.46

1.26 to 1.66

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.26 g/cm^3

Not Available

Not Available

TEST

1.66 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

251 (2)

251

237 to 264

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

237 °C

Not Available

Not Available

TEST

264 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

143 (3)

151

114 to 164

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

114 °C

Not Available

Available

OPERA

151 °C

OPERA Model Report

Available

TEST

164 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

372 (3)

341

307 to 469

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

307 °C

Not Available

Available

ACD/Labs

469 °C

Not Available

Not Available

OPERA

341 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.87e-07 (4)

1.13e-07

5.73e-10 to 5.19e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.73e-10 mmHg

Not Available

Available

ACD/Labs

5.82e-09 mmHg

Not Available

Not Available

OPERA

2.21e-07 mmHg

OPERA Model Report

Available

TEST

5.19e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.91

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.45e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.45e-09 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

83.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

252 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

252 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

214 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.10e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.13e-01 (1)

- - - -

days

Bioconcentration Factor

-

7.39 (3)

-

6.93

-

2.50e-02 to 15.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

214 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

214 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.10e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.13e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.13e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7.39 (3)

6.93

2.50e-02 to 15.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.50e-02

Not Available

Available

OPERA

6.93

OPERA Model Report

Available

TEST

15.2

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Propanedioic acid, ((4-oxo-3(4H)-quinazolinyl)methyl)-, diethyl ester, dihydrochloride
Diethyl [(4-oxoquinazolin-3(4H)-yl)methyl]propanedioate--hydrogen chloride (1/2)
Propanedioic acid, 2-[(4-oxo-3(4H)-quinazolinyl)methyl]-, diethyl ester, hydrochloride (1:2)
75159-43-2 Active CAS-RN
Diethyl ((4-oxo-3(4H)-quinazolinyl)methyl)propanedioate dihydrochloride
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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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