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C.I. Acid Yellow 49
12239-15-5 | DTXSID9065289

Searched by CAS-RN: Found 1 result for '12239-15-5'.

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Intrinsic Properties

Molecular Formula: C16H13Cl2N5O3S

Average Mass: 426.27 g/mol

Monoisotopic Mass: 425.011616 g/mol

Structural Identifiers

IUPAC Name: 4-[(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichlorobenzene-1-sulfonic acid

SMILES: CC1=NN(C(N)=C1N=NC1=C(Cl)C=C(C(Cl)=C1)S(O)(=O)=O)C1=CC=CC=C1

InChI String: InChI=1S/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)

InChIKey: QHVBDWZOQBMLLW-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/DTXSID9065289 (accessed July 19, 2018), C.I. Acid Yellow 49

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 2

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.37 (5)

-

2.94

-

3.58e-02 to 3.91

-

Water Solubility

-

8.44e-06 (4)

-

4.56e-06

-

6.41e-07 to 2.40e-05

mol/L

Density

-

1.60 (2)

-

1.60

-

1.57 to 1.63

g/cm^3

Melting Point

-

239 (4)

-

245

-

190 to 274

°C

Boiling Point

-

415 (3)

-

319

-

310 to 614

°C

Surface Tension

-

65.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.87e-11 (2)

-

5.87e-11

-

1.11e-15 to 1.17e-10

mmHg

LogKoa: Octanol-Air

-

9.53 (1)

- - - - -

Henry's Law

-

2.34e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

103 (1)

- - - -

cm^3

Molar Volume

-

262 (1)

- - - -

cm^3

Polarizability

-

40.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.37 (5)

2.94

3.58e-02 to 3.91

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.70

Not Available

Not Available

NICEATM

3.58e-02

Not Available

Available

ACD/Labs Consensus

2.94

Not Available

Not Available

ACD/Labs

3.91

Not Available

Not Available

OPERA

3.29

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.44e-06 (4)

4.56e-06

6.41e-07 to 2.40e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.41e-07 mol/L

Not Available

Not Available

NICEATM

4.14e-06 mol/L

Not Available

Available

TEST

4.98e-06 mol/L

TEST Report

Not Available

OPERA

2.40e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.60 (2)

1.60

1.57 to 1.63

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63 g/cm^3

Not Available

Not Available

TEST

1.57 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

239 (4)

245

190 to 274

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

266 °C

Not Available

Not Available

NICEATM

274 °C

Not Available

Available

TEST

225 °C

TEST Report

Not Available

OPERA

190 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

415 (3)

319

310 to 614

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

614 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

OPERA

319 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

65.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.87e-11 (2)

5.87e-11

1.11e-15 to 1.17e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.11e-15 mmHg

Not Available

Available

OPERA

1.17e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.53

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.34e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.34e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

262 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

262 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

53.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.12e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.84 (3)

-

8.97

-

7.53e-01 to 16.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

53.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

53.5 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

3.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.12e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.12e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.84 (3)

8.97

7.53e-01 to 16.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.53e-01

Not Available

Available

TEST

8.97

TEST Report

Not Available

OPERA

16.8

OPERA Model Report

Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
C.I. Acid Yellow 49
4-[(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichlorobenzene-1-sulfonic acid
Benzenesulfonic acid, 4-[2-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazenyl]-2,5-dichloro-
12239-15-5 Active CAS-RN
5-Amino-1-phenyl-4-((2,5-dichloro-4-sulfophenyl)azo)-3-methyl-pyrazole
2,5-Dichloro-4-((5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)azo)benzenesulfonic acid
EINECS 235-473-4
37372-52-4 Deleted CAS-RN
39280-66-5 Deleted CAS-RN
55772-67-3 Deleted CAS-RN
898527-99-6 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

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Exposure Predictions

There is no exposure data available.

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Executive Summary

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