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Dinoseb, sodium salt
35040-03-0 | DTXSID9058365

Searched by CAS-RN: Found 1 result for '35040-03-0'.

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Intrinsic Properties

Molecular Formula: C10H11N2NaO5

Average Mass: 262.197 g/mol

Monoisotopic Mass: 262.056566 g/mol

Structural Identifiers

IUPAC Name: Sodium 2-(butan-2-yl)-4,6-dinitrophenolate

SMILES: [Na+].CCC(C)C1=CC(=CC(=C1[O-])[N+]([O-])=O)[N+]([O-])=O

InChI String: InChI=1S/C10H12N2O5.Na/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;/h4-6,13H,3H2,1-2H3;/q;+1/p-1

InChIKey: LRWSMDCIWRLZIX-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/DTXSID9058365 (accessed June 23, 2018), Dinoseb, sodium 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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.80 (5)

-

3.32

-

0.41 to 3.61

-

Water Solubility

-

3.76e-03 (4)

-

4.44e-04

-

8.95e-05 to 1.41e-02

mol/L

Density

-

1.36 (2)

-

1.36

-

1.35 to 1.37

g/cm^3

Flash Point

-

141 (2)

-

141

-

132 to 150

°C

Melting Point

-

112 (4)

-

71.6

-

48.8 to 255

°C

Boiling Point

-

384 (5)

-

333

-

318 to 590

°C

Surface Tension

-

56.4 (1)

- - - -

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.87e-05 (4)

-

3.76e-05

-

1.67e-06 to 1.98e-04

mmHg

Viscosity

-

14.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.76 (1)

- - - - -

Henry's Law

-

6.07e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

60.0 (1)

- - - -

cm^3

Molar Volume

-

178 (1)

- - - -

cm^3

Polarizability

-

23.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.80 (5)

3.32

0.41 to 3.61

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.41

Not Available

Not Available

NICEATM

3.23

Not Available

Available

ACD/Labs Consensus

3.32

Not Available

Not Available

ACD/Labs

3.61

Not Available

Not Available

OPERA

3.47

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.76e-03 (4)

4.44e-04

8.95e-05 to 1.41e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.41e-02 mol/L

Not Available

Not Available

NICEATM

4.36e-04 mol/L

Not Available

Available

TEST

4.52e-04 mol/L

TEST Report

Not Available

OPERA

8.95e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.35 to 1.37

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

141 (2)

141

132 to 150

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

132 °C

Not Available

Not Available

TEST

150 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

112 (4)

71.6

48.8 to 255

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

255 °C

Not Available

Not Available

NICEATM

48.8 °C

Not Available

Available

TEST

68.4 °C

TEST Report

Not Available

OPERA

74.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

384 (5)

333

318 to 590

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

590 °C

Not Available

Not Available

NICEATM

329 °C

Not Available

Available

ACD/Labs

318 °C

Not Available

Not Available

TEST

352 °C

TEST Report

Not Available

OPERA

333 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.4 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.87e-05 (4)

3.76e-05

1.67e-06 to 1.98e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.99e-06 mmHg

Not Available

Available

ACD/Labs

1.98e-04 mmHg

Not Available

Not Available

TEST

1.67e-06 mmHg

TEST Report

Not Available

OPERA

6.82e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

14.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

14.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.76

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.07e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.07e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

60.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

178 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

178 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

797 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.06e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.36e-01 (1)

- - - -

days

Bioconcentration Factor

-

44.7 (3)

-

59.8

-

12.2 to 62.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

797 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

797 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.06e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.36e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

44.7 (3)

59.8

12.2 to 62.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

62.0

Not Available

Available

TEST

12.2

TEST Report

Not Available

OPERA

59.8

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dinoseb, sodium salt
Sodium 2-(butan-2-yl)-4,6-dinitrophenolate
Phenol, 2-(1-methylpropyl)-4,6-dinitro-, sodium salt (1:1)
35040-03-0 Active CAS-RN
Phenol, 2-(1-methylpropyl)-4,6-dinitro-, sodium salt (1:1)
EINECS 252-331-7
Dinoseb-sodium
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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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