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5,10-bis(4-methylbenzene-1-sulfonyl)-5,6,7,8,9,10,15,17-octahydrodibenzo[c,k][1,5,10]oxadiazacyclotridecine
107933-32-4 | DTXSID60148331

Searched by Approved Name: Found 1 result for 'Corrigendum'.

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Intrinsic Properties

Molecular Formula: C32H34N2O5S2

Average Mass: 590.75 g/mol

Monoisotopic Mass: 590.190915 g/mol

Structural Identifiers

IUPAC Name: 5,10-Bis(4-methylbenzene-1-sulfonyl)-5,6,7,8,9,10,15,17-octahydrodibenzo[c,k][1,5,10]oxadiazacyclotridecine

SMILES: CC1=CC=C(C=C1)S(=O)(=O)N1CCCCN(C2=CC=CC=C2COCC2=CC=CC=C12)S(=O)(=O)C1=CC=C(C)C=C1

InChI String: InChI=1S/C32H34N2O5S2/c1-25-13-17-29(18-14-25)40(35,36)33-21-7-8-22-34(41(37,38)30-19-15-26(2)16-20-30)32-12-6-4-10-28(32)24-39-23-27-9-3-5-11-31(27)33/h3-6,9-20H,7-8,21-24H2,1-2H3

InChIKey: XBSLHVDTLLLOEL-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/DTXSID60148331 (accessed May 25, 2018), 5,10-bis(4-methylbenzene-1-sulfonyl)-5,6,7,8,9,10,15,17-octahydrodibenzo[c,k][1,5,10]oxadiazacyclotridecine

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

-

5.25 (5)

-

5.30

-

2.42 to 7.82

-

Water Solubility

-

3.68e-07 (4)

-

2.63e-07

-

5.10e-12 to 9.46e-07

mol/L

Density

-

1.33 (2)

-

1.33

-

1.26 to 1.41

g/cm^3

Flash Point

-

387 (2)

-

387

-

367 to 408

°C

Melting Point

-

225 (4)

-

214

-

141 to 329

°C

Boiling Point

-

577 (4)

-

609

-

341 to 750

°C

Surface Tension

-

48.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.52e-11 (4)

-

5.08e-11

-

0.0 to 1.99e-10

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.13e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

163 (1)

- - - -

cm^3

Molar Volume

-

470 (1)

- - - -

cm^3

Polarizability

-

64.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.25 (5)

5.30

2.42 to 7.82

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.82

Not Available

Not Available

NICEATM

2.42

Not Available

Available

ACD/Labs Consensus

5.29

Not Available

Not Available

ACD/Labs

5.41

Not Available

Not Available

OPERA

5.30

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.68e-07 (4)

2.63e-07

5.10e-12 to 9.46e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.10e-12 mol/L

Not Available

Not Available

NICEATM

4.61e-07 mol/L

Not Available

Available

OPERA

6.36e-08 mol/L

OPERA Model Report

Available

TEST

9.46e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (2)

1.33

1.26 to 1.41

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.26 g/cm^3

Not Available

Not Available

TEST

1.41 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

387 (2)

387

367 to 408

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

408 °C

Not Available

Not Available

TEST

367 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

225 (4)

214

141 to 329

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

329 °C

Not Available

Not Available

NICEATM

141 °C

Not Available

Available

OPERA

214 °C

OPERA Model Report

Available

TEST

214 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

577 (4)

609

341 to 750

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

750 °C

Not Available

Not Available

NICEATM

341 °C

Not Available

Available

ACD/Labs

750 °C

Not Available

Not Available

OPERA

468 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.52e-11 (4)

5.08e-11

0.0 to 1.99e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.72e-12 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

1.99e-10 mmHg

OPERA Model Report

Available

TEST

9.68e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.13e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.13e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

163 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

163 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

470 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

470 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

64.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

238000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.02e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.61e-01 (1)

- - - -

days

Bioconcentration Factor

-

50.7 (3)

-

22.8

-

3.78 to 125

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

238000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

238000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.02e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.02e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.7 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.61e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.61e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

50.7 (3)

22.8

3.78 to 125

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

125

Not Available

Available

TEST

3.78

TEST Report

Not Available

OPERA

22.8

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5,10-bis(4-methylbenzene-1-sulfonyl)-5,6,7,8,9,10,15,17-octahydrodibenzo[c,k][1,5,10]oxadiazacyclotridecine
Dibenz[c,k][1,5,10]oxadiazacyclotridecine, 5,6,7,8,9,10,15,17-octahydro-5,10-bis[(4-methylphenyl)sulfonyl]-
107933-32-4 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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