Success!

Failed to copy.

Benzene, 1-((2-(4-methylphenyl)-2-methylpropoxy)methyl)-3-phenoxy-
80843-99-8 | DTXSID50230698

Searched by CAS-RN: Found 1 result for '80843-99-8'.

Image not found
Intrinsic Properties

Molecular Formula: C24H26O2

Average Mass: 346.47 g/mol

Monoisotopic Mass: 346.193280 g/mol

Structural Identifiers

IUPAC Name: 1-{[2-Methyl-2-(4-methylphenyl)propoxy]methyl}-3-phenoxybenzene

SMILES: CC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1

InChI String: InChI=1S/C24H26O2/c1-19-12-14-21(15-13-19)24(2,3)18-25-17-20-8-7-11-23(16-20)26-22-9-5-4-6-10-22/h4-16H,17-18H2,1-3H3

InChIKey: DJQXYRSEXBXPOE-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID50230698 (accessed June 21, 2018), Benzene, 1-((2-(4-methylphenyl)-2-methylpropoxy)methyl)-3-phenoxy-

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

-

6.64 (5)

-

6.71

-

5.16 to 7.45

-

Water Solubility

-

7.75e-08 (4)

-

8.48e-08

-

8.18e-09 to 1.32e-07

mol/L

Density

-

1.06 (2)

-

1.06

-

1.06

g/cm^3

Flash Point

-

183 (2)

-

183

-

155 to 210

°C

Melting Point

-

97.0 (4)

-

86.4

-

49.5 to 166

°C

Boiling Point

-

402 (5)

-

387

-

352 to 450

°C

Surface Tension

-

38.9 (1)

- - - -

dyn/cm

Thermal Conductivity

-

134 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.16e-07 (4)

-

9.57e-08

-

4.50e-08 to 2.29e-07

mmHg

LogKoa: Octanol-Air

-

11.6 (1)

- - - - -

Henry's Law

-

8.33e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

107 (1)

- - - -

cm^3

Molar Volume

-

327 (1)

- - - -

cm^3

Polarizability

-

42.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.64 (5)

6.71

5.16 to 7.45

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.45

Not Available

Not Available

NICEATM

5.16

Not Available

Available

ACD/Labs Consensus

6.71

Not Available

Not Available

ACD/Labs

7.36

Not Available

Not Available

OPERA

6.51

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.75e-08 (4)

8.48e-08

8.18e-09 to 1.32e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.18e-09 mol/L

Not Available

Not Available

NICEATM

1.27e-07 mol/L

Not Available

Available

OPERA

4.22e-08 mol/L

OPERA Model Report

Available

TEST

1.32e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (2)

1.06

1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

183 (2)

183

155 to 210

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

155 °C

Not Available

Not Available

TEST

210 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

97.0 (4)

86.4

49.5 to 166

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

166 °C

Not Available

Not Available

NICEATM

49.5 °C

Not Available

Available

OPERA

100 °C

OPERA Model Report

Available

TEST

72.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

402 (5)

387

352 to 450

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

437 °C

Not Available

Not Available

NICEATM

352 °C

Not Available

Available

ACD/Labs

450 °C

Not Available

Not Available

OPERA

384 °C

OPERA Model Report

Available

TEST

387 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.9 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

134 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.16e-07 (4)

9.57e-08

4.50e-08 to 2.29e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.18e-07 mmHg

Not Available

Available

ACD/Labs

7.30e-08 mmHg

Not Available

Not Available

OPERA

4.50e-08 mmHg

OPERA Model Report

Available

TEST

2.29e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.33e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.33e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

327 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

327 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

59100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.29 (1)

- - - -

days

Bioconcentration Factor

-

7580 (3)

-

1890

-

360 to 20500

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

59100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

59100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.29 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7580 (3)

1890

360 to 20500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

20500

Not Available

Available

OPERA

1890

OPERA Model Report

Available

TEST

360

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzene, 1-((2-(4-methylphenyl)-2-methylpropoxy)methyl)-3-phenoxy-
1-{[2-Methyl-2-(4-methylphenyl)propoxy]methyl}-3-phenoxybenzene
Benzene, 1-[[2-methyl-2-(4-methylphenyl)propoxy]methyl]-3-phenoxy-
80843-99-8 Active CAS-RN
1-((2-(4-Methylphenyl)-2-methylpropoxy)methyl)-3-phenoxybenzene
3-Phenoxybenzyl 2-(4-methylphenyl)-2-methylpropyl ether
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

Imgnotfound