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4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 1-methyl-4-piperidyl ester
21787-36-0 | DTXSID20176195

Searched by CAS-RN: Found 1 result for '21787-36-0'.

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Intrinsic Properties

Molecular Formula: C15H17N3O6

Average Mass: 335.316 g/mol

Monoisotopic Mass: 335.111735 g/mol

Structural Identifiers

IUPAC Name: 1-Methylpiperidin-4-yl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate

SMILES: CN1CCC(CC1)OC(=O)C1=C(C)ON=C1C1=CC=C(O1)[N+]([O-])=O

InChI String: InChI=1S/C15H17N3O6/c1-9-13(15(19)22-10-5-7-17(2)8-6-10)14(16-24-9)11-3-4-12(23-11)18(20)21/h3-4,10H,5-8H2,1-2H3

InChIKey: VTMTVCHHVCVAQT-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/DTXSID20176195 (accessed July 19, 2018), 4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 1-methyl-4-piperidyl 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

-

1.27 (5)

-

1.66

-

-0.00751 to 2.04

-

Water Solubility

-

8.81e-04 (4)

-

8.99e-04

-

3.32e-05 to 1.69e-03

mol/L

Density

-

1.32 (1)

- - - -

g/cm^3

Flash Point

-

232 (2)

-

232

-

217 to 248

°C

Melting Point

-

154 (4)

-

154

-

121 to 186

°C

Boiling Point

-

392 (5)

-

378

-

302 to 486

°C

Vapor Pressure

-

2.19e-06 (4)

-

2.21e-07

-

1.37e-09 to 8.33e-06

mmHg

LogKoa: Octanol-Air

-

9.63 (1)

- - - - -

Henry's Law

-

8.02e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.27 (5)

1.66

-0.00751 to 2.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.04

Not Available

Not Available

NICEATM

-0.00751

Not Available

Available

ACD/Labs Consensus

1.66

Not Available

Not Available

ACD/Labs

8.07e-01

Not Available

Not Available

OPERA

1.88

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.81e-04 (4)

8.99e-04

3.32e-05 to 1.69e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.69e-03 mol/L

Not Available

Not Available

NICEATM

1.61e-03 mol/L

Not Available

Available

OPERA

3.32e-05 mol/L

OPERA Model Report

Available

TEST

1.86e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

232 (2)

232

217 to 248

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

248 °C

Not Available

Not Available

TEST

217 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

154 (4)

154

121 to 186

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

186 °C

Not Available

Not Available

NICEATM

156 °C

Not Available

Available

OPERA

121 °C

OPERA Model Report

Available

TEST

152 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

392 (5)

378

302 to 486

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

443 °C

Not Available

Not Available

NICEATM

302 °C

Not Available

Available

ACD/Labs

486 °C

Not Available

Not Available

OPERA

350 °C

OPERA Model Report

Available

TEST

378 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.19e-06 (4)

2.21e-07

1.37e-09 to 8.33e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.33e-06 mmHg

Not Available

Available

ACD/Labs

1.37e-09 mmHg

Not Available

Not Available

OPERA

4.36e-07 mmHg

OPERA Model Report

Available

TEST

5.57e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.63

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.02e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.02e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1980 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.40e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.47 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.52e-01 (1)

- - - -

days

Bioconcentration Factor

-

17.0 (3)

-

9.89

-

3.49e-02 to 41.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1980 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1980 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.40e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.40e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.47 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.52e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.52e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

17.0 (3)

9.89

3.49e-02 to 41.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.49e-02

Not Available

Available

OPERA

9.89

OPERA Model Report

Available

TEST

41.0

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furyl)-, 1-methyl-4-piperidyl ester
1-Methylpiperidin-4-yl 5-methyl-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate
4-Isoxazolecarboxylic acid, 5-methyl-3-(5-nitro-2-furanyl)-, 1-methyl-4-piperidinyl ester
21787-36-0 Active CAS-RN
5-Methyl-3-(5-nitro-2-furyl)-4-isoxazolecarboxylic acid 1-methyl-4-piperidyl ester
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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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