Success!

Failed to copy.

Mallotophenone
98569-63-2 | DTXSID70243720

Searched by CAS-RN: Found 1 result for '98569-63-2'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C21H24O8

Average Mass: 404.415 g/mol

Monoisotopic Mass: 404.147118 g/mol

Structural Identifiers

IUPAC Name: 1,1'-[Methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]di(ethan-1-one)

SMILES: COC1=C(C)C(O)=C(C(C)=O)C(O)=C1CC1=C(O)C(C(C)=O)=C(O)C(C)=C1OC

InChI String: InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3

InChIKey: JXSPGOIAWPYMGS-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID70243720 (accessed May 27, 2018), Mallotophenone

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

-

4.69 (5)

-

5.04

-

3.34 to 5.87

-

Water Solubility

-

3.52e-04 (4)

-

5.26e-05

-

2.89e-07 to 1.30e-03

mol/L

Density

-

1.41 (2)

-

1.41

-

1.32 to 1.50

g/cm^3

Flash Point

-

263 (2)

-

263

-

221 to 304

°C

Melting Point

-

217 (4)

-

210

-

196 to 252

°C

Boiling Point

-

505 (5)

-

559

-

362 to 635

°C

Surface Tension

-

56.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

8.35e-10 (4)

-

2.83e-10

-

1.10e-16 to 2.77e-09

mmHg

LogKoa: Octanol-Air

-

9.43 (1)

- - - - -

Henry's Law

-

1.34e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

106 (1)

- - - -

cm^3

Molar Volume

-

306 (1)

- - - -

cm^3

Polarizability

-

42.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.69 (5)

5.04

3.34 to 5.87

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.82

Not Available

Not Available

NICEATM

3.36

Not Available

Available

ACD/Labs Consensus

5.04

Not Available

Not Available

ACD/Labs

5.87

Not Available

Not Available

OPERA

3.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.52e-04 (4)

5.26e-05

2.89e-07 to 1.30e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.89e-07 mol/L

Not Available

Not Available

NICEATM

1.30e-03 mol/L

Not Available

Available

OPERA

3.01e-05 mol/L

OPERA Model Report

Available

TEST

7.50e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.32 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

263 (2)

263

221 to 304

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

221 °C

Not Available

Not Available

TEST

304 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

217 (4)

210

196 to 252

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

252 °C

Not Available

Not Available

NICEATM

196 °C

Not Available

Available

OPERA

212 °C

OPERA Model Report

Available

TEST

208 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

505 (5)

559

362 to 635

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

584 °C

Not Available

Not Available

NICEATM

362 °C

Not Available

Available

ACD/Labs

635 °C

Not Available

Not Available

OPERA

387 °C

OPERA Model Report

Available

TEST

559 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.35e-10 (4)

2.83e-10

1.10e-16 to 2.77e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.74e-10 mmHg

Not Available

Available

ACD/Labs

1.10e-16 mmHg

Not Available

Not Available

OPERA

2.77e-09 mmHg

OPERA Model Report

Available

TEST

9.18e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.34e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

106 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

306 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

306 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

593 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.37 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.97e-01 (1)

- - - -

days

Bioconcentration Factor

-

42.7 (3)

-

35.3

-

14.6 to 78.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

593 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

593 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.37 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.97e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.97e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

42.7 (3)

35.3

14.6 to 78.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

78.2

Not Available

Available

OPERA

35.3

OPERA Model Report

Available

TEST

14.6

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Mallotophenone
1,1'-[Methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]di(ethan-1-one)
Ethanone, 1,1'-[methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene)]bis-
98569-63-2 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

Executive Summary

Imgnotfound