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4-((2,4,4-Trimethyl-1-cyclohexenyl)methoxy)furo(3,2-g)chromen-7-one
21174-75-4 | DTXSID50175414

Searched by CAS-RN: Found 1 result for '21174-75-4'.

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Intrinsic Properties

Molecular Formula: C21H22O4

Average Mass: 338.403 g/mol

Monoisotopic Mass: 338.151809 g/mol

Structural Identifiers

IUPAC Name: 4-[(2,4,4-Trimethylcyclohex-1-en-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one

SMILES: CC1=C(COC2=C3C=CC(=O)OC3=CC3=C2C=CO3)CCC(C)(C)C1

InChI String: InChI=1S/C21H22O4/c1-13-11-21(2,3)8-6-14(13)12-24-20-15-4-5-19(22)25-18(15)10-17-16(20)7-9-23-17/h4-5,7,9-10H,6,8,11-12H2,1-3H3

InChIKey: NETRCGJRLNZPCW-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/DTXSID50175414 (accessed July 21, 2018), 4-((2,4,4-Trimethyl-1-cyclohexenyl)methoxy)furo(3,2-g)chromen-7-one

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

-

5.70 (5)

-

6.00

-

4.50 to 6.24

-

Water Solubility

-

1.35e-06 (4)

-

1.51e-06

-

1.02e-07 to 2.26e-06

mol/L

Density

-

1.25 (1)

- - - -

g/cm^3

Flash Point

-

242 (2)

-

242

-

228 to 256

°C

Melting Point

-

147 (4)

-

150

-

93.6 to 197

°C

Boiling Point

-

422 (5)

-

422

-

309 to 500

°C

Vapor Pressure

-

6.65e-10 (4)

-

5.77e-10

-

1.73e-12 to 1.50e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.87e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.70 (5)

6.00

4.50 to 6.24

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.23

Not Available

Not Available

NICEATM

4.50

Not Available

Available

ACD/Labs Consensus

5.52

Not Available

Not Available

ACD/Labs

6.00

Not Available

Not Available

OPERA

6.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.35e-06 (4)

1.51e-06

1.02e-07 to 2.26e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.02e-07 mol/L

Not Available

Not Available

NICEATM

2.26e-06 mol/L

Not Available

Available

OPERA

2.04e-06 mol/L

OPERA Model Report

Available

TEST

9.86e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

242 (2)

242

228 to 256

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

256 °C

Not Available

Not Available

TEST

228 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

147 (4)

150

93.6 to 197

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

197 °C

Not Available

Not Available

NICEATM

144 °C

Not Available

Available

OPERA

93.6 °C

OPERA Model Report

Available

TEST

155 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

422 (5)

422

309 to 500

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

476 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

500 °C

Not Available

Not Available

OPERA

401 °C

OPERA Model Report

Available

TEST

422 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.65e-10 (4)

5.77e-10

1.73e-12 to 1.50e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.73e-12 mmHg

Not Available

Available

ACD/Labs

4.00e-10 mmHg

Not Available

Not Available

OPERA

1.50e-09 mmHg

OPERA Model Report

Available

TEST

7.53e-10 mmHg

TEST Report

Not 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

2.87e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.87e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

8510 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.15e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.64 (1)

- - - -

days

Bioconcentration Factor

-

66.3 (2)

-

66.3

-

5.95 to 127

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

8510 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8510 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.15e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.64 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

66.3 (2)

66.3

5.95 to 127

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.95

Not Available

Available

OPERA

127

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-((2,4,4-Trimethyl-1-cyclohexenyl)methoxy)furo(3,2-g)chromen-7-one
4-[(2,4,4-Trimethylcyclohex-1-en-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methoxy]-
21174-75-4 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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