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3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-(2-(bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-, hydrochloride
110283-66-4 | DTXSID30149193

Searched by CAS-RN: Found 1 result for '110283-66-4'.

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Intrinsic Properties

Molecular Formula: C23H22ClF6NO3

Average Mass: 509.87 g/mol

Monoisotopic Mass: 509.119240 g/mol

Structural Identifiers

IUPAC Name: 1-(2-{Bis[4-(trifluoromethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid--hydrogen chloride (1/1)

SMILES: Cl.OC(=O)C1=CCCN(CCOC(C2=CC=C(C=C2)C(F)(F)F)C2=CC=C(C=C2)C(F)(F)F)C1

InChI String: InChI=1S/C23H21F6NO3.ClH/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32;/h2-10,20H,1,11-14H2,(H,31,32);1H

InChIKey: NUQWSOWKRTZJTO-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/DTXSID30149193 (accessed June 21, 2018), 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-(2-(bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-, hydrochloride

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

-

4.66 (4)

-

5.31

-

2.59 to 5.44

-

Water Solubility

-

7.27e-04 (3)

-

2.98e-05

-

8.41e-06 to 2.14e-03

mol/L

Density

-

1.38 (2)

-

1.38

-

1.34 to 1.42

g/cm^3

Flash Point

-

272 (2)

-

272

-

265 to 279

°C

Melting Point

-

178 (3)

-

203

-

106 to 225

°C

Boiling Point

-

389 (4)

-

365

-

313 to 514

°C

Surface Tension

-

39.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.99e-09 (4)

-

2.19e-09

-

1.20e-12 to 2.36e-08

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

2.03e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

107 (1)

- - - -

cm^3

Molar Volume

-

353 (1)

- - - -

cm^3

Polarizability

-

42.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.66 (4)

5.31

2.59 to 5.44

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.59

Not Available

Available

ACD/Labs Consensus

5.43

Not Available

Not Available

ACD/Labs

5.19

Not Available

Not Available

OPERA

5.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.27e-04 (3)

2.98e-05

8.41e-06 to 2.14e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.14e-03 mol/L

Not Available

Available

TEST

8.41e-06 mol/L

TEST Report

Not Available

OPERA

2.98e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.38 (2)

1.38

1.34 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.42 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

272 (2)

272

265 to 279

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 °C

Not Available

Not Available

TEST

279 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

178 (3)

203

106 to 225

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

225 °C

Not Available

Available

TEST

106 °C

TEST Report

Not Available

OPERA

203 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

389 (4)

365

313 to 514

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

313 °C

Not Available

Available

ACD/Labs

514 °C

Not Available

Not Available

TEST

393 °C

TEST Report

Not Available

OPERA

336 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.99e-09 (4)

2.19e-09

1.20e-12 to 2.36e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.20e-12 mmHg

Not Available

Available

ACD/Labs

2.16e-11 mmHg

Not Available

Not Available

TEST

2.36e-08 mmHg

TEST Report

Not Available

OPERA

4.37e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.03e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.03e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

353 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

353 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

126000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.08 (1)

- - - -

days

Bioconcentration Factor

-

20.0 (3)

-

20.5

-

3.49e-01 to 39.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

126000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

126000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.32e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.32e-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

3.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.08 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

20.0 (3)

20.5

3.49e-01 to 39.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.49e-01

Not Available

Available

TEST

39.2

TEST Report

Not Available

OPERA

20.5

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-(2-(bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-, hydrochloride
1-(2-{Bis[4-(trifluoromethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid--hydrogen chloride (1/1)
3-Pyridinecarboxylic acid, 1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydro-, hydrochloride (1:1)
110283-66-4 Active CAS-RN
1-(2-(Bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid hydrochloride
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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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