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Myristicin
607-91-0 | DTXSID1025693

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID1025693'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C11H12O3

Average Mass: 192.214 g/mol

Monoisotopic Mass: 192.078644 g/mol

Structural Identifiers

IUPAC Name: 4-Methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

SMILES: COC1=C2OCOC2=CC(CC=C)=C1

InChI String: InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3

InChIKey: BNWJOHGLIBDBOB-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/DTXSID1025693 (accessed June 21, 2018), Myristicin

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.77 (5)

-

2.79

-

1.66 to 3.53

-

Water Solubility

-

7.07e-03 (4)

-

2.98e-03

-

2.42e-04 to 2.21e-02

mol/L

Density

-

1.12 (2)

-

1.12

-

1.11 to 1.14

g/cm^3

Flash Point

-

100 (2)

-

100

-

89.8 to 111

°C

Melting Point

-20.0 (1)

37.7 (4)

-

32.2

-20.0

19.5 to 66.9

°C

Boiling Point

225 (2)

277 (5)

225

276

173 to 277

275 to 281

°C

Surface Tension

-

39.8 (1)

- - - -

dyn/cm

Thermal Conductivity

-

140 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.04e-03 (4)

-

1.60e-03

-

8.95e-04 to 8.05e-03

mmHg

Viscosity

-

4.23 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.15 (1)

- - - - -

Henry's Law

-

7.83e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

53.0 (1)

- - - -

cm^3

Molar Volume

-

169 (1)

- - - -

cm^3

Polarizability

-

21.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.77 (5)

2.79

1.66 to 3.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.53

Not Available

Not Available

NICEATM

2.79

Not Available

Available

ACD/Labs Consensus

2.61

Not Available

Not Available

ACD/Labs

3.26

Not Available

Not Available

OPERA

1.66

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.07e-03 (4)

2.98e-03

2.42e-04 to 2.21e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.42e-04 mol/L

Not Available

Not Available

NICEATM

2.21e-02 mol/L

Not Available

Available

TEST

4.31e-03 mol/L

TEST Report

Not Available

OPERA

1.66e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.11 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

100 (2)

100

89.8 to 111

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.8 °C

Not Available

Not Available

TEST

111 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-20.0 (1)

-

-20.0

Predicted

37.7 (4)

32.2

19.5 to 66.9

Experimental

Source

Result

LKT Labs

-20.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

66.9 °C

Not Available

Not Available

NICEATM

19.5 °C

Not Available

Available

TEST

21.4 °C

TEST Report

Not Available

OPERA

43.0 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

225 (2)

225

173 to 277

Predicted

277 (5)

276

275 to 281

Experimental

Source

Result

LKT Labs

173 °C

PhysPropNCCT

277 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

281 °C

Not Available

Not Available

NICEATM

275 °C

Not Available

Available

ACD/Labs

276 °C

Not Available

Not Available

TEST

275 °C

TEST Report

Not Available

OPERA

278 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.8 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

140 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.04e-03 (4)

1.60e-03

8.95e-04 to 8.05e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.95e-04 mmHg

Not Available

Available

ACD/Labs

8.05e-03 mmHg

Not Available

Not Available

TEST

1.35e-03 mmHg

TEST Report

Not Available

OPERA

1.85e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.23 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.15

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.83e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.83e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

53.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

169 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

169 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

923 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.50e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.89 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.76e-01 (1)

- - - -

days

Bioconcentration Factor

-

305 (3)

-

37.2

-

10.5 to 867

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

923 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

923 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.50e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.50e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.89 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.89 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.76e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.76e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

305 (3)

37.2

10.5 to 867

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

867

Not Available

Available

TEST

37.2

TEST Report

Not Available

OPERA

10.5

OPERA Model Report

Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Myristicin
4-Methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
1,3-Benzodioxole, 4-methoxy-6-(2-propen-1-yl)-
607-91-0 Active CAS-RN
5-19-02-00631 Beilstein Registry Number
5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene
1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-
BRN 0166218
EINECS 210-146-9
4-Methoxy-6-(2-propenyl)-1,3-benzodioxole
UNII-04PD6CT78W FDA Registry Number
6-Allyl-4-methoxy-1,3-benzodioxole
Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4862nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.07e-07

1.51e-05

Ages 12-19

1.54e-07

9.81e-06

Ages 20-65

1.26e-07

1.37e-05

Ages 65+

1.06e-07

9.77e-06

BMI > 30

1.11e-07

9.03e-06

BMI < 30

1.27e-07

1.05e-05

Repro. Age Females

1.41e-07

1.09e-05

Females

1.23e-07

6.85e-06

Males

1.08e-07

1.01e-05

Total

1.35e-07

1.01e-05

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