Success!

Failed to copy.

Decanoic acid, 1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-yl ester, (R)-
84272-08-2 | DTXSID90233224

Searched by CAS-RN: Found 1 result for '84272-08-2'.

Image not found
Intrinsic Properties

Molecular Formula: C21H30N2O2

Average Mass: 342.483 g/mol

Monoisotopic Mass: 342.230728 g/mol

Structural Identifiers

IUPAC Name: (3R)-1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-yl decanoate

SMILES: CCCCCCCCCC(=O)O[C@@H]1CCN2CC3=CC=CC=C3N=C12

InChI String: InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-13-20(24)25-19-14-15-23-16-17-11-9-10-12-18(17)22-21(19)23/h9-12,19H,2-8,13-16H2,1H3/t19-/m1/s1

InChIKey: MQAWMGXSYXIQFN-LJQANCHMSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID90233224 (accessed June 21, 2018), Decanoic acid, 1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-yl ester, (R)-

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

-

4.59 (5)

-

4.14

-

3.43 to 5.85

-

Water Solubility

-

1.46e-03 (4)

-

3.79e-05

-

3.54e-06 to 5.75e-03

mol/L

Density

-

1.12 (2)

-

1.12

-

1.12 to 1.13

g/cm^3

Flash Point

-

240 (2)

-

240

-

237 to 243

°C

Melting Point

-

120 (4)

-

109

-

88.1 to 175

°C

Boiling Point

-

388 (4)

-

388

-

305 to 469

°C

Surface Tension

-

41.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.17e-08 (4)

-

4.06e-08

-

5.91e-09 to 7.94e-08

mmHg

LogKoa: Octanol-Air

-

10.9 (1)

- - - - -

Henry's Law

-

2.00e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

101 (1)

- - - -

cm^3

Molar Volume

-

303 (1)

- - - -

cm^3

Polarizability

-

39.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.59 (5)

4.14

3.43 to 5.85

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.58

Not Available

Not Available

NICEATM

3.43

Not Available

Available

ACD/Labs Consensus

5.85

Not Available

Not Available

ACD/Labs

3.97

Not Available

Not Available

OPERA

4.14

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.46e-03 (4)

3.79e-05

3.54e-06 to 5.75e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.54e-06 mol/L

Not Available

Not Available

NICEATM

5.75e-03 mol/L

Not Available

Available

OPERA

1.55e-05 mol/L

OPERA Model Report

Available

TEST

6.03e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.12 to 1.13

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.13 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

240 (2)

240

237 to 243

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

237 °C

Not Available

Not Available

TEST

243 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

120 (4)

109

88.1 to 175

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

175 °C

Not Available

Not Available

NICEATM

110 °C

Not Available

Available

OPERA

88.1 °C

OPERA Model Report

Available

TEST

107 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

388 (4)

388

305 to 469

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

428 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

469 °C

Not Available

Not Available

OPERA

349 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.17e-08 (4)

4.06e-08

5.91e-09 to 7.94e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.73e-08 mmHg

Not Available

Available

ACD/Labs

5.91e-09 mmHg

Not Available

Not Available

OPERA

5.39e-08 mmHg

OPERA Model Report

Available

TEST

7.94e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.00e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.00e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

101 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

101 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

303 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

303 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

39.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2880 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.22 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.04 (1)

- - - -

days

Bioconcentration Factor

-

121 (3)

-

170

-

16.7 to 177

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2880 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2880 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

4.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.22 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.04 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

121 (3)

170

16.7 to 177

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

177

Not Available

Available

OPERA

170

OPERA Model Report

Available

TEST

16.7

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Decanoic acid, 1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-yl ester, (R)-
(3R)-1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-yl decanoate
Decanoic acid, (3R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl ester
84272-08-2 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Imgnotfound