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2-Naphthalenesulfonic acid, 5-[(methylsulfonyl)amino]-1-[(methylsulfonyl)oxy]-, monosodium salt
62587-74-0 | DTXSID6069585

Searched by CAS-RN: Found 1 result for '62587-74-0'.

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Intrinsic Properties

Molecular Formula: C12H12NNaO8S3

Average Mass: 417.4 g/mol

Monoisotopic Mass: 416.962274 g/mol

Structural Identifiers

IUPAC Name: Sodium 5-[(methanesulfonyl)amino]-1-[(methanesulfonyl)oxy]naphthalene-2-sulfonate

SMILES: [Na+].CS(=O)(=O)NC1=CC=CC2=C(OS(C)(=O)=O)C(=CC=C12)S([O-])(=O)=O

InChI String: InChI=1S/C12H13NO8S3.Na/c1-22(14,15)13-10-5-3-4-9-8(10)6-7-11(24(18,19)20)12(9)21-23(2,16)17;/h3-7,13H,1-2H3,(H,18,19,20);/q;+1/p-1

InChIKey: DLZRAKGXWVKRGU-UHFFFAOYSA-M

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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/DTXSID6069585 (accessed July 23, 2018), 2-Naphthalenesulfonic acid, 5-[(methylsulfonyl)amino]-1-[(methylsulfonyl)oxy]-, monosodium salt

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

-

-0.576 (5)

-

-0.698

-

-3.22 to 2.38

-

Water Solubility

-

4.33e-02 (3)

-

3.62e-02

-

6.37e-03 to 8.73e-02

mol/L

Density

-

1.67 (2)

-

1.67

-

1.63 to 1.71

g/cm^3

Melting Point

-

230 (4)

-

196

-

178 to 350

°C

Boiling Point

-

477 (3)

-

337

-

282 to 814

°C

Surface Tension

-

78.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.72e-10 (2)

-

2.72e-10

-

2.29e-10 to 3.14e-10

mmHg

LogKoa: Octanol-Air

-

9.40 (1)

- - - - -

Henry's Law

-

1.17e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

86.9 (1)

- - - -

cm^3

Molar Volume

-

232 (1)

- - - -

cm^3

Polarizability

-

34.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.576 (5)

-0.698

-3.22 to 2.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-3.22

Not Available

Not Available

NICEATM

-0.802

Not Available

Available

ACD/Labs Consensus

-0.698

Not Available

Not Available

ACD/Labs

-0.536

Not Available

Not Available

OPERA

2.38

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.33e-02 (3)

3.62e-02

6.37e-03 to 8.73e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.73e-02 mol/L

Not Available

Available

OPERA

3.62e-02 mol/L

OPERA Model Report

Available

TEST

6.37e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.67 (2)

1.67

1.63 to 1.71

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71 g/cm^3

Not Available

Not Available

TEST

1.63 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

230 (4)

196

178 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

OPERA

194 °C

OPERA Model Report

Available

TEST

199 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

477 (3)

337

282 to 814

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

814 °C

Not Available

Not Available

NICEATM

337 °C

Not Available

Available

OPERA

282 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

78.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

78.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.72e-10 (2)

2.72e-10

2.29e-10 to 3.14e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.29e-10 mmHg

Not Available

Available

OPERA

3.14e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.17e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.17e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

86.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

86.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

232 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

232 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

113 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.37e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.32 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.86e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.26 (2)

-

3.26

-

2.53 to 3.98

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

113 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

113 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.37e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.37e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.86e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.86e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.26 (2)

3.26

2.53 to 3.98

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.98

Not Available

Available

OPERA

2.53

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Naphthalenesulfonic acid, 5-[(methylsulfonyl)amino]-1-[(methylsulfonyl)oxy]-, monosodium salt
Sodium 5-[(methanesulfonyl)amino]-1-[(methanesulfonyl)oxy]naphthalene-2-sulfonate
2-Naphthalenesulfonic acid, 5-[(methylsulfonyl)amino]-1-[(methylsulfonyl)oxy]-, sodium salt (1:1)
62587-74-0 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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