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2H-Pyrido(3,2-b)-1,4-oxazine, 3,4-dihydro-2,2-dimethyl-4-(phenylmethyl)-
88799-69-3 | DTXSID20237336

Searched by CAS-RN: Found 1 result for '88799-69-3'.

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Intrinsic Properties

Molecular Formula: C16H18N2O

Average Mass: 254.333 g/mol

Monoisotopic Mass: 254.141913 g/mol

Structural Identifiers

IUPAC Name: 4-Benzyl-2,2-dimethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

SMILES: CC1(C)CN(CC2=CC=CC=C2)C2=C(O1)C=CC=N2

InChI String: InChI=1S/C16H18N2O/c1-16(2)12-18(11-13-7-4-3-5-8-13)15-14(19-16)9-6-10-17-15/h3-10H,11-12H2,1-2H3

InChIKey: YOKJGYWUICLWDS-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/DTXSID20237336 (accessed May 21, 2018), 2H-Pyrido(3,2-b)-1,4-oxazine, 3,4-dihydro-2,2-dimethyl-4-(phenylmethyl)-

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

-

3.33 (5)

-

3.53

-

1.91 to 3.94

-

Water Solubility

-

6.65e-03 (4)

-

4.29e-04

-

4.34e-05 to 2.57e-02

mol/L

Density

-

1.11 (2)

-

1.11

-

1.10 to 1.11

g/cm^3

Flash Point

-

186 (2)

-

186

-

177 to 194

°C

Melting Point

-

107 (4)

-

107

-

81.7 to 131

°C

Boiling Point

-

347 (5)

-

341

-

316 to 397

°C

Surface Tension

-

43.6 (2)

-

43.6

-

43.1 to 44.1

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.28e-04 (4)

-

3.34e-06

-

7.54e-07 to 2.50e-03

mmHg

Viscosity

-

16.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.58 (1)

- - - - -

Henry's Law

-

1.36e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

75.6 (1)

- - - -

cm^3

Molar Volume

-

228 (1)

- - - -

cm^3

Polarizability

-

30.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.33 (5)

3.53

1.91 to 3.94

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.87

Not Available

Not Available

NICEATM

1.91

Not Available

Available

ACD/Labs Consensus

3.53

Not Available

Not Available

ACD/Labs

3.94

Not Available

Not Available

OPERA

3.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.65e-03 (4)

4.29e-04

4.34e-05 to 2.57e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.34e-05 mol/L

Not Available

Not Available

NICEATM

2.57e-02 mol/L

Not Available

Available

OPERA

6.12e-04 mol/L

OPERA Model Report

Available

TEST

2.47e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.10 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.11 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

186 (2)

186

177 to 194

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

194 °C

Not Available

Not Available

TEST

177 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

107 (4)

107

81.7 to 131

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

131 °C

Not Available

Not Available

NICEATM

121 °C

Not Available

Available

OPERA

81.7 °C

OPERA Model Report

Available

TEST

92.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

347 (5)

341

316 to 397

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

359 °C

Not Available

Not Available

NICEATM

316 °C

Not Available

Available

ACD/Labs

397 °C

Not Available

Not Available

OPERA

341 °C

OPERA Model Report

Available

TEST

323 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.6 (2)

43.6

43.1 to 44.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.1 dyn/cm

Not Available

Not Available

TEST

44.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.28e-04 (4)

3.34e-06

7.54e-07 to 2.50e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.50e-03 mmHg

Not Available

Available

ACD/Labs

1.58e-06 mmHg

Not Available

Not Available

OPERA

7.54e-07 mmHg

OPERA Model Report

Available

TEST

5.11e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

16.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

16.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.58

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.36e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-06 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

75.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

228 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

228 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.43e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.56 (1)

- - - -

days

Bioconcentration Factor

-

108 (3)

-

37.8

-

11.3 to 274

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.43e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.43e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.56 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

108 (3)

37.8

11.3 to 274

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

37.8

Not Available

Available

OPERA

11.3

OPERA Model Report

Available

TEST

274

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2H-Pyrido(3,2-b)-1,4-oxazine, 3,4-dihydro-2,2-dimethyl-4-(phenylmethyl)-
4-Benzyl-2,2-dimethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
2H-Pyrido[3,2-b]-1,4-oxazine, 3,4-dihydro-2,2-dimethyl-4-(phenylmethyl)-
88799-69-3 Active CAS-RN
3,4-Dihydro-2,2-dimethyl-4-(phenylmethyl)-2H-pyrido(3,2-b)-1,4-oxazine
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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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