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(3S)-3-((4-(tert-Butyl)phenyl)methoxy)-6-nitro-2H,3H,4H-imidazolo(2,1-b)1,3-oxazaperhydroine
187235-31-0 | DTXSID00172014

Searched by Approved Name: Found 1 result for '(3S)-3-((4-(tert-Butyl)phenyl)methoxy)-6-nitro-2H,3H,4H-imidazolo(2,1-b)1,3-oxazaperhydroine'.

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Intrinsic Properties

Molecular Formula: C17H21N3O4

Average Mass: 331.372 g/mol

Monoisotopic Mass: 331.153206 g/mol

Structural Identifiers

IUPAC Name: (6S)-6-[(4-tert-Butylphenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

SMILES: CC(C)(C)C1=CC=C(CO[C@@H]2COC3=NC(=CN3C2)[N+]([O-])=O)C=C1

InChI String: InChI=1S/C17H21N3O4/c1-17(2,3)13-6-4-12(5-7-13)10-23-14-8-19-9-15(20(21)22)18-16(19)24-11-14/h4-7,9,14H,8,10-11H2,1-3H3/t14-/m0/s1

InChIKey: JXLQETUQSQDOTD-AWEZNQCLSA-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/DTXSID00172014 (accessed April 24, 2018), (3S)-3-((4-(tert-Butyl)phenyl)methoxy)-6-nitro-2H,3H,4H-imidazolo(2,1-b)1,3-oxazaperhydroine

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

-

3.44 (5)

-

3.22

-

2.95 to 4.56

-

Water Solubility

-

1.55e-05 (4)

-

1.50e-05

-

1.26e-06 to 3.10e-05

mol/L

Density

-

1.31 (1)

- - - -

g/cm^3

Flash Point

-

246 (2)

-

246

-

241 to 250

°C

Melting Point

-

139 (4)

-

126

-

102 to 201

°C

Boiling Point

-

399 (5)

-

367

-

317 to 490

°C

Thermal Conductivity

-

138 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.64e-08 (4)

-

4.00e-08

-

9.86e-10 to 1.05e-07

mmHg

Viscosity

-

63.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.9 (1)

- - - - -

Henry's Law

-

2.88e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.44 (5)

3.22

2.95 to 4.56

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.56

Not Available

Not Available

NICEATM

2.95

Not Available

Available

ACD/Labs Consensus

3.03

Not Available

Not Available

ACD/Labs

3.44

Not Available

Not Available

OPERA

3.22

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.55e-05 (4)

1.50e-05

1.26e-06 to 3.10e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.26e-06 mol/L

Not Available

Not Available

NICEATM

2.27e-06 mol/L

Not Available

Available

OPERA

3.10e-05 mol/L

OPERA Model Report

Available

TEST

2.77e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

246 (2)

246

241 to 250

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

250 °C

Not Available

Not Available

TEST

241 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

139 (4)

126

102 to 201

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

201 °C

Not Available

Not Available

NICEATM

128 °C

Not Available

Available

OPERA

102 °C

OPERA Model Report

Available

TEST

123 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

399 (5)

367

317 to 490

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

474 °C

Not Available

Not Available

NICEATM

317 °C

Not Available

Available

ACD/Labs

490 °C

Not Available

Not Available

OPERA

350 °C

OPERA Model Report

Available

TEST

367 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

138 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.64e-08 (4)

4.00e-08

9.86e-10 to 1.05e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.56e-08 mmHg

Not Available

Available

ACD/Labs

9.86e-10 mmHg

Not Available

Not Available

OPERA

1.05e-07 mmHg

OPERA Model Report

Available

TEST

5.45e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

63.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

63.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.88e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.88e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1580 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.49 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.05 (1)

- - - -

days

Bioconcentration Factor

-

70.7 (3)

-

77.6

-

2.35e-01 to 134

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1580 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1580 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.49 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

70.7 (3)

77.6

2.35e-01 to 134

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.35e-01

Not Available

Available

OPERA

134

OPERA Model Report

Available

TEST

77.6

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(3S)-3-((4-(tert-Butyl)phenyl)methoxy)-6-nitro-2H,3H,4H-imidazolo(2,1-b)1,3-oxazaperhydroine
(6S)-6-[(4-tert-Butylphenyl)methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
5H-Imidazo[2,1-b][1,3]oxazine, 6-[[4-(1,1-dimethylethyl)phenyl]methoxy]-6,7-dihydro-2-nitro-, (6S)-
187235-31-0 Active CAS-RN
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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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