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AR 12465
100557-07-1 | DTXSID20143387

Searched by CAS-RN: Found 1 result for '100557-07-1'.

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Intrinsic Properties

Molecular Formula: C18H30N6O

Average Mass: 346.479 g/mol

Monoisotopic Mass: 346.248110 g/mol

Structural Identifiers

IUPAC Name: 2-{Hexyl[5-(piperidin-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

SMILES: CCCCCCN(CCO)C1=CC(=NC2=NC=NN12)N1CCCCC1

InChI String: InChI=1S/C18H30N6O/c1-2-3-4-6-11-23(12-13-25)17-14-16(22-9-7-5-8-10-22)21-18-19-15-20-24(17)18/h14-15,25H,2-13H2,1H3

InChIKey: CAUSJFJJYRCTPJ-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/DTXSID20143387 (accessed May 21, 2018), AR 12465

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

-

2.97 (5)

-

3.11

-

2.29 to 3.38

-

Water Solubility

-

3.70e-04 (4)

-

2.02e-04

-

4.13e-05 to 1.04e-03

mol/L

Density

-

1.24 (1)

- - - -

g/cm^3

Melting Point

-

153 (4)

-

148

-

108 to 206

°C

Boiling Point

-

377 (3)

-

328

-

318 to 485

°C

Surface Tension

-

50.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.81e-10 (3)

-

8.66e-11

-

1.23e-11 to 1.64e-09

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

5.21e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

99.6 (1)

- - - -

cm^3

Molar Volume

-

280 (1)

- - - -

cm^3

Polarizability

-

39.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.97 (5)

3.11

2.29 to 3.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.11

Not Available

Not Available

NICEATM

3.38

Not Available

Available

ACD/Labs Consensus

2.77

Not Available

Not Available

ACD/Labs

3.31

Not Available

Not Available

OPERA

2.29

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.70e-04 (4)

2.02e-04

4.13e-05 to 1.04e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.13e-05 mol/L

Not Available

Not Available

NICEATM

3.28e-04 mol/L

Not Available

Available

TEST

7.66e-05 mol/L

TEST Report

Not Available

OPERA

1.04e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.24 g/cm^3

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

153 (4)

148

108 to 206

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

206 °C

Not Available

Not Available

NICEATM

108 °C

Not Available

Available

TEST

162 °C

TEST Report

Not Available

OPERA

134 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

377 (3)

328

318 to 485

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

485 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

OPERA

328 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.81e-10 (3)

8.66e-11

1.23e-11 to 1.64e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.66e-11 mmHg

Not Available

Available

TEST

1.64e-09 mmHg

TEST Report

Not Available

OPERA

1.23e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.21e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.21e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

99.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

99.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

280 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

39.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

478 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.76e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.71 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.33 (1)

- - - -

days

Bioconcentration Factor

-

6.48 (2)

-

6.48

-

1.39 to 11.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

478 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

478 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.76e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.76e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.71 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.33 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.48 (2)

6.48

1.39 to 11.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.39

Not Available

Available

OPERA

11.6

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
AR 12465
2-{Hexyl[5-(piperidin-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol
Ethanol, 2-[hexyl[5-(1-piperidinyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-
100557-07-1 Active CAS-RN
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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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