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1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-3-(1-naphthalenyl)-
134069-93-5 | DTXSID30158528

Searched by CAS-RN: Found 1 result for '134069-93-5'.

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Intrinsic Properties

Molecular Formula: C34H32F2N2O2

Average Mass: 538.639 g/mol

Monoisotopic Mass: 538.243185 g/mol

Structural Identifiers

IUPAC Name: 8-[4,4-Bis(4-fluorophenyl)butyl]-4-methylidene-3-(naphthalen-1-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

SMILES: FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)OC(=O)N(C2=C)C1=CC=CC2=CC=CC=C12)C1=CC=C(F)C=C1

InChI String: InChI=1S/C34H32F2N2O2/c1-24-34(40-33(39)38(24)32-10-4-7-25-6-2-3-8-31(25)32)19-22-37(23-20-34)21-5-9-30(26-11-15-28(35)16-12-26)27-13-17-29(36)18-14-27/h2-4,6-8,10-18,30H,1,5,9,19-23H2

InChIKey: GEVQGWNIMSGWSR-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/DTXSID30158528 (accessed July 21, 2018), 1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-3-(1-naphthalenyl)-

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

-

6.98 (5)

-

7.31

-

4.44 to 9.13

-

Water Solubility

-

9.62e-07 (4)

-

4.40e-07

-

1.22e-10 to 2.97e-06

mol/L

Density

-

1.31 (2)

-

1.31

-

1.28 to 1.34

g/cm^3

Flash Point

-

348 (2)

-

348

-

339 to 356

°C

Melting Point

-

194 (4)

-

187

-

120 to 283

°C

Boiling Point

-

529 (5)

-

539

-

331 to 665

°C

Surface Tension

-

56.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.04e-11 (4)

-

2.47e-11

-

1.00e-17 to 7.23e-11

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.51e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

155 (1)

- - - -

cm^3

Molar Volume

-

420 (1)

- - - -

cm^3

Polarizability

-

61.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.98 (5)

7.31

4.44 to 9.13

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.13

Not Available

Not Available

NICEATM

4.44

Not Available

Available

ACD/Labs Consensus

7.31

Not Available

Not Available

ACD/Labs

7.56

Not Available

Not Available

OPERA

6.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.62e-07 (4)

4.40e-07

1.22e-10 to 2.97e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.22e-10 mol/L

Not Available

Not Available

NICEATM

8.93e-08 mol/L

Not Available

Available

OPERA

2.97e-06 mol/L

OPERA Model Report

Available

TEST

7.91e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.28 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.34 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

348 (2)

348

339 to 356

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

356 °C

Not Available

Not Available

TEST

339 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

194 (4)

187

120 to 283

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

283 °C

Not Available

Not Available

NICEATM

120 °C

Not Available

Available

TEST

189 °C

TEST Report

Not Available

OPERA

185 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

529 (5)

539

331 to 665

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

651 °C

Not Available

Not Available

NICEATM

331 °C

Not Available

Available

ACD/Labs

665 °C

Not Available

Not Available

TEST

539 °C

TEST Report

Not Available

OPERA

460 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.04e-11 (4)

2.47e-11

1.00e-17 to 7.23e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.69e-13 mmHg

Not Available

Available

ACD/Labs

1.00e-17 mmHg

Not Available

Not Available

TEST

4.84e-11 mmHg

TEST Report

Not Available

OPERA

7.23e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.51e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

155 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

420 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

420 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

61.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

136000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.42e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.96e-01 (1)

- - - -

days

Bioconcentration Factor

-

86.3 (3)

-

94.5

-

36.3 to 128

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

136000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

136000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.42e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.96e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.96e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

86.3 (3)

94.5

36.3 to 128

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

94.5

Not Available

Available

TEST

36.3

TEST Report

Not Available

OPERA

128

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-3-(1-naphthalenyl)-
8-[4,4-Bis(4-fluorophenyl)butyl]-4-methylidene-3-(naphthalen-1-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylene-3-(1-naphthalenyl)-
134069-93-5 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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