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Benzenesulfonic acid, 3-chloro-5-[(4-hydroxy-1-naphthalenyl)azo]-4-methyl-, monosodium salt
6409-09-2 | DTXSID1064322

Searched by CAS-RN: Found 1 result for '6409-09-2'.

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Intrinsic Properties

Molecular Formula: C17H12ClN2NaO4S

Average Mass: 398.79 g/mol

Monoisotopic Mass: 398.010400 g/mol

Structural Identifiers

IUPAC Name: Sodium 3-chloro-5-[(4-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzene-1-sulfonate

SMILES: [Na+].CC1=C(C=C(C=C1Cl)S([O-])(=O)=O)N=NC1=C2C=CC=CC2=C(O)C=C1

InChI String: InChI=1S/C17H13ClN2O4S.Na/c1-10-14(18)8-11(25(22,23)24)9-16(10)20-19-15-6-7-17(21)13-5-3-2-4-12(13)15;/h2-9,21H,1H3,(H,22,23,24);/q;+1/p-1

InChIKey: WEQUWGNSDIJACH-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/DTXSID1064322 (accessed June 19, 2018), Benzenesulfonic acid, 3-chloro-5-[(4-hydroxy-1-naphthalenyl)azo]-4-methyl-, 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

-

2.86 (5)

-

3.59

-

6.47e-01 to 4.67

-

Water Solubility

-

4.54e-04 (4)

-

2.13e-04

-

6.28e-06 to 1.38e-03

mol/L

Density

-

1.54 (2)

-

1.54

-

1.49 to 1.58

g/cm^3

Melting Point

-

236 (4)

-

207

-

191 to 339

°C

Boiling Point

-

477 (3)

-

338

-

322 to 772

°C

Surface Tension

-

58.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.48e-10 (2)

-

1.48e-10

-

2.02e-16 to 2.96e-10

mmHg

LogKoa: Octanol-Air

-

9.42 (1)

- - - - -

Henry's Law

-

1.82e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

95.2 (1)

- - - -

cm^3

Molar Volume

-

253 (1)

- - - -

cm^3

Polarizability

-

37.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.86 (5)

3.59

6.47e-01 to 4.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.05

Not Available

Not Available

NICEATM

6.47e-01

Not Available

Available

ACD/Labs Consensus

3.59

Not Available

Not Available

ACD/Labs

4.67

Not Available

Not Available

OPERA

4.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.54e-04 (4)

2.13e-04

6.28e-06 to 1.38e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.38e-03 mol/L

Not Available

Not Available

NICEATM

3.05e-04 mol/L

Not Available

Available

OPERA

1.22e-04 mol/L

OPERA Model Report

Available

TEST

6.28e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.54 (2)

1.54

1.49 to 1.58

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49 g/cm^3

Not Available

Not Available

TEST

1.58 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

236 (4)

207

191 to 339

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

339 °C

Not Available

Not Available

NICEATM

197 °C

Not Available

Available

OPERA

191 °C

OPERA Model Report

Available

TEST

216 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

477 (3)

338

322 to 772

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

772 °C

Not Available

Not Available

NICEATM

338 °C

Not Available

Available

OPERA

322 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

58.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.48e-10 (2)

1.48e-10

2.02e-16 to 2.96e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.02e-16 mmHg

Not Available

Available

OPERA

2.96e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.82e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.82e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

95.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

95.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

253 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

253 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

785 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.47e-01 (1)

- - - -

days

Bioconcentration Factor

-

16.2 (3)

-

18.0

-

11.5 to 19.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

785 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

785 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.47e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.2 (3)

18.0

11.5 to 19.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

19.0

Not Available

Available

OPERA

18.0

OPERA Model Report

Available

TEST

11.5

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenesulfonic acid, 3-chloro-5-[(4-hydroxy-1-naphthalenyl)azo]-4-methyl-, monosodium salt
Sodium 3-chloro-5-[(4-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzene-1-sulfonate
Benzenesulfonic acid, 3-chloro-5-[2-(4-hydroxy-1-naphthalenyl)diazenyl]-4-methyl-, sodium salt (1:1)
6409-09-2 Active CAS-RN
C.I. Acid Brown 102
Acid Leather Brown EG
Coranil Brown HEG
EINECS 229-077-0
NSC 75902
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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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