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Squamocin
120298-30-8 | DTXSID80152793

Searched by Approved Name: Found 1 result for 'Squamocin'.

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Intrinsic Properties

Molecular Formula: C37H66O7

Average Mass: 622.928 g/mol

Monoisotopic Mass: 622.480854 g/mol

Structural Identifiers

IUPAC Name: (5S)-3-[(13R)-13-{(2R,2'R,5R,5'R)-5'-[(1S,5S)-1,5-Dihydroxyundecyl][2,2'-bioxolan]-5-yl}-13-hydroxytridecyl]-5-methylfuran-2(5H)-one

SMILES: CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O

InChI String: InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1

InChIKey: DAEFUOXKPZLQMM-AUDZWCKFSA-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/DTXSID80152793 (accessed April 22, 2018), Squamocin

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

-

7.00 (5)

-

7.18

-

4.51 to 8.43

-

Water Solubility

-

2.32e-06 (4)

-

5.05e-07

-

1.16e-11 to 8.26e-06

mol/L

Density

-

1.08 (2)

-

1.08

-

1.05 to 1.11

g/cm^3

Flash Point

-

272 (2)

-

272

-

228 to 317

°C

Melting Point

-

182 (4)

-

149

-

109 to 322

°C

Boiling Point

-

586 (5)

-

602

-

394 to 767

°C

Surface Tension

-

42.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.49e-11 (4)

-

2.21e-13

-

0.0 to 3.79e-10

mmHg

LogKoa: Octanol-Air

-

9.54 (1)

- - - - -

Henry's Law

-

1.03e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

176 (1)

- - - -

cm^3

Molar Volume

-

591 (1)

- - - -

cm^3

Polarizability

-

69.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.00 (5)

7.18

4.51 to 8.43

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.43

Not Available

Not Available

NICEATM

4.51

Not Available

Available

ACD/Labs Consensus

7.18

Not Available

Not Available

ACD/Labs

7.15

Not Available

Not Available

OPERA

7.75

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.32e-06 (4)

5.05e-07

1.16e-11 to 8.26e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.16e-11 mol/L

Not Available

Not Available

NICEATM

8.26e-06 mol/L

Not Available

Available

OPERA

1.36e-07 mol/L

OPERA Model Report

Available

TEST

8.75e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.05 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.05 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

272 (2)

272

228 to 317

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

228 °C

Not Available

Not Available

TEST

317 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

182 (4)

149

109 to 322

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

322 °C

Not Available

Not Available

NICEATM

133 °C

Not Available

Available

OPERA

166 °C

OPERA Model Report

Available

TEST

109 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

586 (5)

602

394 to 767

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

734 °C

Not Available

Not Available

NICEATM

394 °C

Not Available

Available

ACD/Labs

767 °C

Not Available

Not Available

OPERA

432 °C

OPERA Model Report

Available

TEST

602 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.49e-11 (4)

2.21e-13

0.0 to 3.79e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.19e-13 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

3.79e-10 mmHg

OPERA Model Report

Available

TEST

1.24e-13 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.54

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.03e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.03e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

176 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

176 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

591 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

591 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

69.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

30200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.00e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

21.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.26 (1)

- - - -

days

Bioconcentration Factor

-

30.3 (2)

-

30.3

-

10.5 to 50.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

30200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

30200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.00e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.00e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

21.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

21.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

30.3 (2)

30.3

10.5 to 50.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10.5

Not Available

Available

OPERA

50.1

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Squamocin
(5S)-3-[(13R)-13-{(2R,2'R,5R,5'R)-5'-[(1S,5S)-1,5-Dihydroxyundecyl][2,2'-bioxolan]-5-yl}-13-hydroxytridecyl]-5-methylfuran-2(5H)-one
2(5H)-Furanone, 3-[(13R)-13-[(2R,2'R,5R,5'R)-5'-[(1S,5S)-1,5-dihydroxyundecyl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-, (5S)-
120298-30-8 Active CAS-RN
Annonin I
Squamocin A
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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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