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Osemozotan
137275-81-1 | DTXSID90160127

Searched by CAS-RN: Found 1 result for '137275-81-1'.

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Intrinsic Properties

Molecular Formula: C19H21NO5

Average Mass: 343.379 g/mol

Monoisotopic Mass: 343.141973 g/mol

Structural Identifiers

IUPAC Name: 3-[(2H-1,3-Benzodioxol-5-yl)oxy]-N-{[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}propan-1-amine

SMILES: C(CNC[C@H]1COC2=CC=CC=C2O1)COC1=CC2=C(OCO2)C=C1

InChI String: InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1

InChIKey: MEEQBDCQPIZMLY-HNNXBMFYSA-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/DTXSID90160127 (accessed July 22, 2018), Osemozotan

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

-

2.96 (5)

-

3.07

-

2.02 to 3.74

-

Water Solubility

-

9.68e-03 (4)

-

1.62e-04

-

8.02e-05 to 3.83e-02

mol/L

Density

-

1.23 (2)

-

1.23

-

1.22 to 1.24

g/cm^3

Flash Point

-

213 (2)

-

213

-

204 to 222

°C

Melting Point

-

156 (4)

-

164

-

107 to 188

°C

Boiling Point

-

417 (5)

-

433

-

313 to 492

°C

Surface Tension

-

51.2 (1)

- - - -

dyn/cm

Thermal Conductivity

-

157 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.49e-07 (4)

-

1.52e-08

-

8.32e-10 to 5.64e-07

mmHg

Viscosity

-

36.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

1.87e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

91.6 (1)

- - - -

cm^3

Molar Volume

-

277 (1)

- - - -

cm^3

Polarizability

-

36.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.96 (5)

3.07

2.02 to 3.74

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.74

Not Available

Not Available

NICEATM

2.02

Not Available

Available

ACD/Labs Consensus

3.07

Not Available

Not Available

ACD/Labs

3.18

Not Available

Not Available

OPERA

2.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.68e-03 (4)

1.62e-04

8.02e-05 to 3.83e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.29e-04 mol/L

Not Available

Not Available

NICEATM

3.83e-02 mol/L

Not Available

Available

OPERA

1.95e-04 mol/L

OPERA Model Report

Available

TEST

8.02e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.22 to 1.24

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.24 g/cm^3

Not Available

Not Available

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

213 (2)

213

204 to 222

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

204 °C

Not Available

Not Available

TEST

222 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

156 (4)

164

107 to 188

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

188 °C

Not Available

Not Available

NICEATM

107 °C

Not Available

Available

OPERA

186 °C

OPERA Model Report

Available

TEST

142 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

417 (5)

433

313 to 492

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

453 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

ACD/Labs

492 °C

Not Available

Not Available

OPERA

397 °C

OPERA Model Report

Available

TEST

433 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.2 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

157 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.49e-07 (4)

1.52e-08

8.32e-10 to 5.64e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.64e-07 mmHg

Not Available

Available

ACD/Labs

8.32e-10 mmHg

Not Available

Not Available

OPERA

1.63e-08 mmHg

OPERA Model Report

Available

TEST

1.40e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

36.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

36.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.87e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.87e-07 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

91.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

277 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

277 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

8220 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.25 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.21e-01 (1)

- - - -

days

Bioconcentration Factor

-

24.1 (3)

-

33.8

-

2.83 to 35.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

8220 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8220 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.25 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.21e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.21e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

24.1 (3)

33.8

2.83 to 35.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.83

Not Available

Available

OPERA

33.8

OPERA Model Report

Available

TEST

35.5

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Osemozotan
3-[(2H-1,3-Benzodioxol-5-yl)oxy]-N-{[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}propan-1-amine
1,4-Benzodioxin-2-methanamine, N-[3-(1,3-benzodioxol-5-yloxy)propyl]-2,3-dihydro-, (2S)-
137275-81-1 Active CAS-RN
UNII-M65825806Q FDA Registry Number
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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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