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Cyclohexanol, 1-((4-(3-(diethylamino)-1-propynyl)phenyl)ethynyl)-, hydrochloride
5076-61-9 | DTXSID40198793

Searched by CAS-RN: Found 1 result for '5076-61-9'.

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Intrinsic Properties

Molecular Formula: C21H28ClNO

Average Mass: 345.91 g/mol

Monoisotopic Mass: 345.185942 g/mol

Structural Identifiers

IUPAC Name: 1-({4-[3-(Diethylamino)prop-1-yn-1-yl]phenyl}ethynyl)cyclohexan-1-ol--hydrogen chloride (1/1)

SMILES: Cl.CCN(CC)CC#CC1=CC=C(C=C1)C#CC1(O)CCCCC1

InChI String: InChI=1S/C21H27NO.ClH/c1-3-22(4-2)18-8-9-19-10-12-20(13-11-19)14-17-21(23)15-6-5-7-16-21;/h10-13,23H,3-7,15-16,18H2,1-2H3;1H

InChIKey: KNONNRMHEKFUDM-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/DTXSID40198793 (accessed July 22, 2018), Cyclohexanol, 1-((4-(3-(diethylamino)-1-propynyl)phenyl)ethynyl)-, 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

-

4.83 (4)

-

4.92

-

3.69 to 5.81

-

Water Solubility

-

6.38e-04 (2)

-

6.38e-04

-

1.41e-04 to 1.14e-03

mol/L

Density

-

9.94e-01 (1)

- - - -

g/cm^3

Flash Point

-

208 (2)

-

208

-

206 to 210

°C

Melting Point

-

116 (3)

-

76.4

-

73.3 to 199

°C

Boiling Point

-

366 (4)

-

348

-

320 to 447

°C

Vapor Pressure

-

2.92e-07 (3)

-

1.69e-07

-

8.79e-09 to 6.99e-07

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

3.63e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.83 (4)

4.92

3.69 to 5.81

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.89

Not Available

Available

ACD/Labs Consensus

4.94

Not Available

Not Available

ACD/Labs

5.81

Not Available

Not Available

OPERA

3.69

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.38e-04 (2)

6.38e-04

1.41e-04 to 1.14e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.41e-04 mol/L

Not Available

Available

OPERA

1.14e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.94e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.94e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

208 (2)

208

206 to 210

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

206 °C

Not Available

Not Available

TEST

210 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

116 (3)

76.4

73.3 to 199

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

73.3 °C

Not Available

Available

OPERA

199 °C

OPERA Model Report

Available

TEST

76.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

366 (4)

348

320 to 447

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

320 °C

Not Available

Available

ACD/Labs

447 °C

Not Available

Not Available

OPERA

321 °C

OPERA Model Report

Available

TEST

375 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.92e-07 (3)

1.69e-07

8.79e-09 to 6.99e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.99e-07 mmHg

Not Available

Available

ACD/Labs

8.79e-09 mmHg

Not Available

Not Available

OPERA

1.69e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.63e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.63e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1740 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.89e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.18 (1)

- - - -

days

Bioconcentration Factor

-

135 (2)

-

135

-

1.19 to 269

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1740 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1740 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.89e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.89e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

135 (2)

135

1.19 to 269

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.19

Not Available

Available

OPERA

269

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Cyclohexanol, 1-((4-(3-(diethylamino)-1-propynyl)phenyl)ethynyl)-, hydrochloride
1-({4-[3-(Diethylamino)prop-1-yn-1-yl]phenyl}ethynyl)cyclohexan-1-ol--hydrogen chloride (1/1)
Cyclohexanol, 1-[2-[4-[3-(diethylamino)-1-propyn-1-yl]phenyl]ethynyl]-, hydrochloride (1:1)
5076-61-9 Active CAS-RN
1-((4-(3-(Diethylamino)-1-propynyl)phenyl)ethynyl)cyclohexanol 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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Executive Summary

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