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4,5-dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]phenol
40283-42-9 | DTXSID50275908

Searched by Approved Name: Found 1 result for '4,5-dimethyl-2-[(1r,2r,4s)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]phenol'.

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Intrinsic Properties

Molecular Formula: C18H26O

Average Mass: 258.405 g/mol

Monoisotopic Mass: 258.198365 g/mol

Structural Identifiers

IUPAC Name: 4,5-Dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol

SMILES: CC1=CC(O)=C(C=C1C)[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

InChI String: InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15-,18+/m0/s1

InChIKey: RNRHMQWZFJXKLZ-DHSIGJKJSA-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/DTXSID50275908 (accessed July 16, 2018), 4,5-dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]phenol

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

-

5.82 (4)

-

5.85

-

5.28 to 6.29

-

Water Solubility

-

2.33e-05 (3)

-

2.46e-05

-

4.24e-07 to 4.49e-05

mol/L

Density

-

1.00 (2)

-

1.00

-

9.86e-01 to 1.02

g/cm^3

Flash Point

-

141 (2)

-

141

-

138 to 144

°C

Melting Point

-

125 (3)

-

136

-

98.9 to 140

°C

Boiling Point

-

306 (4)

-

308

-

286 to 320

°C

Surface Tension

-

39.1 (2)

-

39.1

-

38.0 to 40.1

dyn/cm

Thermal Conductivity

-

115 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.24e-04 (4)

-

1.36e-04

-

5.47e-05 to 1.71e-04

mmHg

LogKoa: Octanol-Air

-

10.1 (1)

- - - - -

Henry's Law

-

4.42e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

80.2 (1)

- - - -

cm^3

Molar Volume

-

254 (1)

- - - -

cm^3

Polarizability

-

31.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.82 (4)

5.85

5.28 to 6.29

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.07

Not Available

Available

ACD/Labs Consensus

5.64

Not Available

Not Available

ACD/Labs

6.29

Not Available

Not Available

OPERA

5.28

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.33e-05 (3)

2.46e-05

4.24e-07 to 4.49e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.24e-07 mol/L

Not Available

Available

OPERA

2.46e-05 mol/L

OPERA Model Report

Available

TEST

4.49e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.00 (2)

1.00

9.86e-01 to 1.02

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.02 g/cm^3

Not Available

Not Available

TEST

9.86e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

141 (2)

141

138 to 144

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

144 °C

Not Available

Not Available

TEST

138 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

125 (3)

136

98.9 to 140

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

136 °C

Not Available

Available

OPERA

98.9 °C

OPERA Model Report

Available

TEST

140 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

306 (4)

308

286 to 320

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

316 °C

Not Available

Available

ACD/Labs

320 °C

Not Available

Not Available

OPERA

286 °C

OPERA Model Report

Available

TEST

300 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.1 (2)

39.1

38.0 to 40.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.1 dyn/cm

Not Available

Not Available

TEST

38.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

115 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.24e-04 (4)

1.36e-04

5.47e-05 to 1.71e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.30e-04 mmHg

Not Available

Available

ACD/Labs

1.71e-04 mmHg

Not Available

Not Available

OPERA

1.42e-04 mmHg

OPERA Model Report

Available

TEST

5.47e-05 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.1

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.42e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.42e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

80.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

254 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

74500 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

16.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

10.2 (1)

- - - -

days

Bioconcentration Factor

-

6290 (3)

-

1160

-

535 to 17200

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

74500 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

74500 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

16.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6290 (3)

1160

535 to 17200

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

17200

Not Available

Available

OPERA

1160

OPERA Model Report

Available

TEST

535

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4,5-dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]phenol
4,5-Dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol
Phenol, 4,5-dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-
40283-42-9 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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