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N,N'-(iminoditrimethylene)di-p-toluenesulfonamide
13380-01-3 | DTXSID40158372

Searched by CAS-RN: Found 1 result for '13380-01-3'.

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Intrinsic Properties

Molecular Formula: C20H30ClN3O4S2

Average Mass: 476.05 g/mol

Monoisotopic Mass: 475.136627 g/mol

Structural Identifiers

IUPAC Name: N,N'-[Azanediyldi(propane-3,1-diyl)]bis(4-methylbenzene-1-sulfonamide)--hydrogen chloride (1/1)

SMILES: Cl.CC1=CC=C(C=C1)S(=O)(=O)NCCCNCCCNS(=O)(=O)C1=CC=C(C)C=C1

InChI String: InChI=1S/C20H29N3O4S2.ClH/c1-17-5-9-19(10-6-17)28(24,25)22-15-3-13-21-14-4-16-23-29(26,27)20-11-7-18(2)8-12-20;/h5-12,21-23H,3-4,13-16H2,1-2H3;1H

InChIKey: QMDIBHGMMFHRMW-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/DTXSID40158372 (accessed May 21, 2018), N,N'-(iminoditrimethylene)di-p-toluenesulfonamide

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

-

1.98 (4)

-

1.95

-

9.55e-01 to 3.05

-

Water Solubility

-

1.84e-04 (3)

-

7.79e-05

-

6.47e-05 to 4.11e-04

mol/L

Density

-

1.28 (2)

-

1.28

-

1.23 to 1.33

g/cm^3

Flash Point

-

326 (2)

-

326

-

322 to 329

°C

Melting Point

-

181 (3)

-

186

-

172 to 186

°C

Boiling Point

-

426 (3)

-

381

-

275 to 621

°C

Surface Tension

-

46.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.65e-11 (4)

-

1.77e-11

-

2.48e-15 to 1.10e-10

mmHg

LogKoa: Octanol-Air

-

9.33 (1)

- - - - -

Henry's Law

-

1.23e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

117 (1)

- - - -

cm^3

Molar Volume

-

359 (1)

- - - -

cm^3

Polarizability

-

46.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.98 (4)

1.95

9.55e-01 to 3.05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.55e-01

Not Available

Available

ACD/Labs Consensus

2.67

Not Available

Not Available

ACD/Labs

3.05

Not Available

Not Available

OPERA

1.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.84e-04 (3)

7.79e-05

6.47e-05 to 4.11e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.11e-04 mol/L

Not Available

Available

OPERA

7.79e-05 mol/L

OPERA Model Report

Available

TEST

6.47e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.28 (2)

1.28

1.23 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

326 (2)

326

322 to 329

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

329 °C

Not Available

Not Available

TEST

322 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

181 (3)

186

172 to 186

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

186 °C

Not Available

Available

TEST

186 °C

TEST Report

Not Available

OPERA

172 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

426 (3)

381

275 to 621

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

381 °C

Not Available

Available

ACD/Labs

621 °C

Not Available

Not Available

OPERA

275 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.65e-11 (4)

1.77e-11

2.48e-15 to 1.10e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.84e-12 mmHg

Not Available

Available

ACD/Labs

2.48e-15 mmHg

Not Available

Not Available

TEST

1.10e-10 mmHg

TEST Report

Not Available

OPERA

2.87e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.33

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.23e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

117 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

117 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

359 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

359 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

46.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

22700 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.11e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

9.17 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.70e-01 (1)

- - - -

days

Bioconcentration Factor

-

37.8 (3)

-

6.46

-

1.94 to 105

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

22700 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

22700 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.11e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.11e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

9.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.17 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.70e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

37.8 (3)

6.46

1.94 to 105

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

105

Not Available

Available

TEST

1.94

TEST Report

Not Available

OPERA

6.46

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N,N'-(iminoditrimethylene)di-p-toluenesulfonamide
N,N'-[Azanediyldi(propane-3,1-diyl)]bis(4-methylbenzene-1-sulfonamide)--hydrogen chloride (1/1)
Benzenesulfonamide, N,N'-(iminodi-3,1-propanediyl)bis[4-methyl-, hydrochloride (1:1)
13380-01-3 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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