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Salifluor
78417-90-0 | DTXSID10229068

Searched by CAS-RN: Found 1 result for '78417-90-0'.

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Intrinsic Properties

Molecular Formula: C22H24F3NO3

Average Mass: 407.433 g/mol

Monoisotopic Mass: 407.170828 g/mol

Structural Identifiers

IUPAC Name: 2-Hydroxy-5-octanoyl-N-[3-(trifluoromethyl)phenyl]benzamide

SMILES: CCCCCCCC(=O)C1=CC(C(=O)NC2=CC=CC(=C2)C(F)(F)F)=C(O)C=C1

InChI String: InChI=1S/C22H24F3NO3/c1-2-3-4-5-6-10-19(27)15-11-12-20(28)18(13-15)21(29)26-17-9-7-8-16(14-17)22(23,24)25/h7-9,11-14,28H,2-6,10H2,1H3,(H,26,29)

InChIKey: UOWIFEANNONTKY-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/DTXSID10229068 (accessed May 27, 2018), Salifluor

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

-

6.64 (5)

-

6.89

-

4.90 to 8.03

-

Water Solubility

-

7.24e-07 (4)

-

6.50e-07

-

3.38e-08 to 1.56e-06

mol/L

Density

-

1.28 (2)

-

1.28

-

1.23 to 1.34

g/cm^3

Flash Point

-

267 (2)

-

267

-

242 to 293

°C

Melting Point

-

187 (4)

-

182

-

158 to 228

°C

Boiling Point

-

439 (5)

-

476

-

315 to 532

°C

Surface Tension

-

42.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.98e-09 (4)

-

1.70e-09

-

6.41e-10 to 3.88e-09

mmHg

LogKoa: Octanol-Air

-

9.50 (1)

- - - - -

Henry's Law

-

7.99e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

106 (1)

- - - -

cm^3

Molar Volume

-

331 (1)

- - - -

cm^3

Polarizability

-

41.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.64 (5)

6.89

4.90 to 8.03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.89

Not Available

Not Available

NICEATM

6.10

Not Available

Available

ACD/Labs Consensus

7.27

Not Available

Not Available

ACD/Labs

8.03

Not Available

Not Available

OPERA

4.90

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.24e-07 (4)

6.50e-07

3.38e-08 to 1.56e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.38e-08 mol/L

Not Available

Not Available

NICEATM

1.56e-06 mol/L

Not Available

Available

OPERA

5.42e-07 mol/L

OPERA Model Report

Available

TEST

7.59e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.28 (2)

1.28

1.23 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

267 (2)

267

242 to 293

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

242 °C

Not Available

Not Available

TEST

293 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

187 (4)

182

158 to 228

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

228 °C

Not Available

Not Available

NICEATM

158 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

158 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

439 (5)

476

315 to 532

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

532 °C

Not Available

Not Available

NICEATM

315 °C

Not Available

Available

ACD/Labs

476 °C

Not Available

Not Available

OPERA

372 °C

OPERA Model Report

Available

TEST

499 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.98e-09 (4)

1.70e-09

6.41e-10 to 3.88e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.29e-09 mmHg

Not Available

Available

ACD/Labs

1.10e-09 mmHg

Not Available

Not Available

OPERA

6.41e-10 mmHg

OPERA Model Report

Available

TEST

3.88e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.50

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.99e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

106 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

331 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

331 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

41.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

63300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.31e-01 (1)

- - - -

days

Bioconcentration Factor

-

2390 (3)

-

138

-

14.8 to 7030

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

63300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

63300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.05e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.31e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2390 (3)

138

14.8 to 7030

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7030

Not Available

Available

OPERA

138

OPERA Model Report

Available

TEST

14.8

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Salifluor
2-Hydroxy-5-octanoyl-N-[3-(trifluoromethyl)phenyl]benzamide
Benzamide, 2-hydroxy-5-(1-oxooctyl)-N-[3-(trifluoromethyl)phenyl]-
78417-90-0 Active CAS-RN
2-Hydroxy-5-(1-oxooctyl)-N-(3-(trifluoromethyl)phenyl)benzamide
5-n-Octanoyl-3'-trifluoromethyl-salicylanilide
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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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