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Benzenesulfonic acid, 3,3',3''-(1,3,5-triazine-2,4,6-triyltriimino)tris-
29850-38-2 | DTXSID9067518

Searched by CAS-RN: Found 1 result for '29850-38-2'.

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Intrinsic Properties

Molecular Formula: C21H18N6O9S3

Average Mass: 594.59 g/mol

Monoisotopic Mass: 594.029740 g/mol

Structural Identifiers

IUPAC Name: 3,3',3''-(1,3,5-Triazine-2,4,6-triyltriazanediyl)tri(benzene-1-sulfonic acid)

SMILES: OS(=O)(=O)C1=CC=CC(NC2=NC(NC3=CC(=CC=C3)S(O)(=O)=O)=NC(NC3=CC(=CC=C3)S(O)(=O)=O)=N2)=C1

InChI String: InChI=1S/C21H18N6O9S3/c28-37(29,30)16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(11-14)38(31,32)33)27-21(26-19)24-15-6-3-9-18(12-15)39(34,35)36/h1-12H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,22,23,24,25,26,27)

InChIKey: DWRLZGBQVFEEKS-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/DTXSID9067518 (accessed May 21, 2018), Benzenesulfonic acid, 3,3',3''-(1,3,5-triazine-2,4,6-triyltriimino)tris-

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.87e-01 (5)

-

-0.117

-

-2.36 to 4.48

-

Water Solubility

-

3.13e-02 (4)

-

3.48e-04

-

2.71e-07 to 1.25e-01

mol/L

Density

-

1.88 (2)

-

1.88

-

1.77 to 1.99

g/cm^3

Melting Point

-

296 (4)

-

327

-

182 to 350

°C

Boiling Point

-

555 (3)

-

407

-

334 to 923

°C

Surface Tension

-

106 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.44e-10 (2)

-

3.44e-10

-

1.85e-18 to 6.89e-10

mmHg

LogKoa: Octanol-Air

-

9.56 (1)

- - - - -

Henry's Law

-

2.07e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.75 (1)

- - - - -

Molar Refractivity

-

136 (1)

- - - -

cm^3

Molar Volume

-

336 (1)

- - - -

cm^3

Polarizability

-

54.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.87e-01 (5)

-0.117

-2.36 to 4.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.21

Not Available

Not Available

NICEATM

-0.117

Not Available

Available

ACD/Labs Consensus

-2.36

Not Available

Not Available

ACD/Labs

-2.27

Not Available

Not Available

OPERA

4.48

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.13e-02 (4)

3.48e-04

2.71e-07 to 1.25e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.71e-07 mol/L

Not Available

Not Available

NICEATM

7.19e-05 mol/L

Not Available

Available

OPERA

1.25e-01 mol/L

OPERA Model Report

Available

TEST

6.24e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.88 (2)

1.88

1.77 to 1.99

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.77 g/cm^3

Not Available

Not Available

TEST

1.99 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

296 (4)

327

182 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

OPERA

182 °C

OPERA Model Report

Available

TEST

347 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

555 (3)

407

334 to 923

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

923 °C

Not Available

Not Available

NICEATM

407 °C

Not Available

Available

OPERA

334 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

106 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.44e-10 (2)

3.44e-10

1.85e-18 to 6.89e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.85e-18 mmHg

Not Available

Available

OPERA

6.89e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.07e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.07e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.75

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

136 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

336 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

336 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

54.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

39.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.07e-01 (1)

- - - -

days

Bioconcentration Factor

-

24.9 (3)

-

4.47

-

8.69e-01 to 69.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

39.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

39.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.07e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.07e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

24.9 (3)

4.47

8.69e-01 to 69.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

69.4

Not Available

Available

OPERA

4.47

OPERA Model Report

Available

TEST

8.69e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenesulfonic acid, 3,3',3''-(1,3,5-triazine-2,4,6-triyltriimino)tris-
3,3',3''-(1,3,5-Triazine-2,4,6-triyltriazanediyl)tri(benzene-1-sulfonic acid)
29850-38-2 Active CAS-RN
EINECS 249-890-4
1,3,5-Triazine-2,4,6-triamine, N,N',N''-tri(3-sulfophenyl)-
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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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