Success!

Failed to copy.

AR-R17779
178419-47-1 | DTXSID60415499

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID60415499'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C9H14N2O2

Average Mass: 182.223 g/mol

Monoisotopic Mass: 182.105528 g/mol

Structural Identifiers

IUPAC Name: (2S)-Spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazolidin]-2'-one

SMILES: [H]C12CCN(CC1)C[C@@]21CNC(=O)O1

InChI String: InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1

InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID60415499 (accessed July 16, 2018), AR-R17779

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.60e-01 (4)

-

5.61e-01

-

2.18e-01 to 9.00e-01

-

Water Solubility

-

4.70e-02 (3)

-

4.54e-02

-

1.36e-02 to 8.20e-02

mol/L

Density

-

1.26 (2)

-

1.26

-

1.22 to 1.30

g/cm^3

Flash Point

-

182 (2)

-

182

-

161 to 203

°C

Melting Point

-

145 (3)

-

127

-

124 to 184

°C

Boiling Point

-

326 (4)

-

302

-

287 to 412

°C

Surface Tension

-

52.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.14e-05 (4)

-

1.16e-05

-

5.48e-07 to 2.18e-05

mmHg

Viscosity

-

28.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.13 (1)

- - - - -

Henry's Law

-

1.73e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

47.0 (1)

- - - -

cm^3

Molar Volume

-

140 (1)

- - - -

cm^3

Polarizability

-

18.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.60e-01 (4)

5.61e-01

2.18e-01 to 9.00e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.00e-01

Not Available

Available

ACD/Labs Consensus

6.06e-01

Not Available

Not Available

ACD/Labs

5.16e-01

Not Available

Not Available

OPERA

2.18e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.70e-02 (3)

4.54e-02

1.36e-02 to 8.20e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.54e-02 mol/L

Not Available

Available

TEST

8.20e-02 mol/L

TEST Report

Not Available

OPERA

1.36e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (2)

1.26

1.22 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.30 g/cm^3

Not Available

Not Available

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

182 (2)

182

161 to 203

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

203 °C

Not Available

Not Available

TEST

161 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

145 (3)

127

124 to 184

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

124 °C

Not Available

Available

TEST

127 °C

TEST Report

Not Available

OPERA

184 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

326 (4)

302

287 to 412

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

303 °C

Not Available

Available

ACD/Labs

412 °C

Not Available

Not Available

TEST

287 °C

TEST Report

Not Available

OPERA

302 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

52.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.14e-05 (4)

1.16e-05

5.48e-07 to 2.18e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.18e-05 mmHg

Not Available

Available

ACD/Labs

5.48e-07 mmHg

Not Available

Not Available

TEST

1.31e-05 mmHg

TEST Report

Not Available

OPERA

1.01e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

28.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

28.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.13

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.73e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

140 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

52.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.63e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.69e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.89 (3)

-

2.11

-

3.62e-02 to 3.51

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

52.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

52.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.63e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.63e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.69e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.69e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.89 (3)

2.11

3.62e-02 to 3.51

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.62e-02

Not Available

Available

TEST

3.51

TEST Report

Not Available

OPERA

2.11

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
AR-R17779
(2S)-Spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazolidin]-2'-one
Spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-one, (3S)-
178419-47-1 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound