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Diisononylnaphthalenesulphonic acid, compound with 2,2',2''-nitrilotriethanol (1:1)
75800-63-4 | DTXSID90226717

Searched by CAS-RN: Found 1 result for '75800-63-4'.

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Intrinsic Properties

Molecular Formula: C34H59NO6S

Average Mass: 609.91 g/mol

Monoisotopic Mass: 609.406310 g/mol

Structural Identifiers

IUPAC Name: 2,3-Bis(7-methyloctyl)naphthalene-1-sulfonic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1)

SMILES: OCCN(CCO)CCO.CC(C)CCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCC(C)C)S(O)(=O)=O

InChI String: InChI=1S/C28H44O3S.C6H15NO3/c1-22(2)15-9-5-7-11-17-24-21-25-18-13-14-20-27(25)28(32(29,30)31)26(24)19-12-8-6-10-16-23(3)4;8-4-1-7(2-5-9)3-6-10/h13-14,18,20-23H,5-12,15-17,19H2,1-4H3,(H,29,30,31);8-10H,1-6H2

InChIKey: MHFOJXZGRJCEQZ-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/DTXSID90226717 (accessed July 23, 2018), Diisononylnaphthalenesulphonic acid, compound with 2,2',2''-nitrilotriethanol (1:1)

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

7.95 (4)

-

8.21

-

4.61 to 10.8

-

Water Solubility

-

1.81e-06 (3)

-

1.28e-07

-

4.10e-08 to 5.26e-06

mol/L

Density

-

1.03 (2)

-

1.03

-

1.02 to 1.04

g/cm^3

Melting Point

-

118 (3)

-

147

-

49.6 to 157

°C

Boiling Point

-

442 (3)

-

438

-

348 to 541

°C

Surface Tension

-

40.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.82e-10 (2)

-

5.82e-10

-

8.89e-12 to 1.16e-09

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

4.68e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

138 (1)

- - - -

cm^3

Molar Volume

-

444 (1)

- - - -

cm^3

Polarizability

-

54.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.95 (4)

8.21

4.61 to 10.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.61

Not Available

Available

ACD/Labs Consensus

8.98

Not Available

Not Available

ACD/Labs

10.8

Not Available

Not Available

OPERA

7.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.81e-06 (3)

1.28e-07

4.10e-08 to 5.26e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.26e-06 mol/L

Not Available

Available

OPERA

4.10e-08 mol/L

OPERA Model Report

Available

TEST

1.28e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

1.02 to 1.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.02 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

118 (3)

147

49.6 to 157

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

147 °C

Not Available

Available

OPERA

157 °C

OPERA Model Report

Available

TEST

49.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

442 (3)

438

348 to 541

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

348 °C

Not Available

Available

OPERA

438 °C

OPERA Model Report

Available

TEST

541 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.82e-10 (2)

5.82e-10

8.89e-12 to 1.16e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.89e-12 mmHg

Not Available

Available

OPERA

1.16e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.68e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.68e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

138 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

444 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

444 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

54.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

116000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.95e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.01 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.02 (1)

- - - -

days

Bioconcentration Factor

-

60.2 (3)

-

54.0

-

42.8 to 83.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

116000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

116000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.95e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.95e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.01 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

60.2 (3)

54.0

42.8 to 83.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

83.7

Not Available

Available

OPERA

54.0

OPERA Model Report

Available

TEST

42.8

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Diisononylnaphthalenesulphonic acid, compound with 2,2',2''-nitrilotriethanol (1:1)
2,3-Bis(7-methyloctyl)naphthalene-1-sulfonic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1)
1-Naphthalenesulfonic acid, 2,3-bis(7-methyloctyl)-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
75800-63-4 Active CAS-RN
EINECS 278-316-5
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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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