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Guanidine, N-cyclohexyl-N'-(4,5-dihydro-2-thiazolyl)-N''-(2-methyl-4-quinolinyl)-
72042-08-1 | DTXSID20222368

Searched by CAS-RN: Found 1 result for '72042-08-1'.

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Intrinsic Properties

Molecular Formula: C20H25N5S

Average Mass: 367.52 g/mol

Monoisotopic Mass: 367.183067 g/mol

Structural Identifiers

IUPAC Name: N''-Cyclohexyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-(2-methylquinolin-4-yl)guanidine

SMILES: CC1=NC2=CC=CC=C2C(N\C(NC2=NCCS2)=N\C2CCCCC2)=C1

InChI String: InChI=1S/C20H25N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H2,21,22,23,24,25)

InChIKey: KREDTDIXTPXUHU-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/DTXSID20222368 (accessed May 21, 2018), Guanidine, N-cyclohexyl-N'-(4,5-dihydro-2-thiazolyl)-N''-(2-methyl-4-quinolinyl)-

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

-

4.35 (5)

-

4.41

-

2.91 to 5.92

-

Water Solubility

-

1.10e-05 (4)

-

1.17e-05

-

1.16e-07 to 2.05e-05

mol/L

Density

-

1.41 (2)

-

1.41

-

1.32 to 1.50

g/cm^3

Flash Point

-

269 (2)

-

269

-

257 to 280

°C

Melting Point

-

198 (4)

-

203

-

169 to 218

°C

Boiling Point

-

427 (4)

-

426

-

314 to 540

°C

Surface Tension

-

52.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.82e-07 (4)

-

1.13e-09

-

1.03e-11 to 3.13e-06

mmHg

LogKoa: Octanol-Air

-

9.49 (1)

- - - - -

Henry's Law

-

3.00e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.70 (1)

- - - - -

Molar Refractivity

-

107 (1)

- - - -

cm^3

Molar Volume

-

278 (1)

- - - -

cm^3

Polarizability

-

42.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.35 (5)

4.41

2.91 to 5.92

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.92

Not Available

Not Available

NICEATM

2.91

Not Available

Available

ACD/Labs Consensus

4.03

Not Available

Not Available

ACD/Labs

4.46

Not Available

Not Available

OPERA

4.41

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.10e-05 (4)

1.17e-05

1.16e-07 to 2.05e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.16e-07 mol/L

Not Available

Not Available

NICEATM

1.78e-05 mol/L

Not Available

Available

OPERA

2.05e-05 mol/L

OPERA Model Report

Available

TEST

5.56e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.32 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

269 (2)

269

257 to 280

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

280 °C

Not Available

Not Available

TEST

257 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

198 (4)

203

169 to 218

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

218 °C

Not Available

Not Available

NICEATM

169 °C

Not Available

Available

OPERA

197 °C

OPERA Model Report

Available

TEST

209 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

427 (4)

426

314 to 540

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

512 °C

Not Available

Not Available

NICEATM

314 °C

Not Available

Available

ACD/Labs

540 °C

Not Available

Not Available

OPERA

341 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

52.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.82e-07 (4)

1.13e-09

1.03e-11 to 3.13e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.13e-06 mmHg

Not Available

Available

ACD/Labs

1.03e-11 mmHg

Not Available

Not Available

OPERA

4.94e-10 mmHg

OPERA Model Report

Available

TEST

1.77e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.00e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.00e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70

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

278 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

278 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

677 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.94e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.40 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.25e-01 (1)

- - - -

days

Bioconcentration Factor

-

28.0 (3)

-

8.81

-

3.43e-02 to 75.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

677 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

677 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.94e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.94e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.25e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.25e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

28.0 (3)

8.81

3.43e-02 to 75.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.43e-02

Not Available

Available

OPERA

75.2

OPERA Model Report

Available

TEST

8.81

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Guanidine, N-cyclohexyl-N'-(4,5-dihydro-2-thiazolyl)-N''-(2-methyl-4-quinolinyl)-
N''-Cyclohexyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-(2-methylquinolin-4-yl)guanidine
Guanidine, N''-cyclohexyl-N-(4,5-dihydro-2-thiazolyl)-N'-(2-methyl-4-quinolinyl)-
72042-08-1 Active CAS-RN
BRN 5614490
N-Cyclohexyl-N'-(4,5-dihydro-2-thiazolyl)-N''-(2-methyl-4-quinolinyl)guanidine
Guanidine, 1-cyclohexyl-2-(2-methyl-4-quinolyl)-3-(2-thiazolinyl)-
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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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