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Fichtelite
2221-95-6 | DTXSID70176761

Searched by Approved Name: Found 1 result for 'Fichtelite'.

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Intrinsic Properties

Molecular Formula: C19H34

Average Mass: 262.481 g/mol

Monoisotopic Mass: 262.266051 g/mol

Structural Identifiers

IUPAC Name: (1S,4aS,4bS,7S,8aS,10aS)-1,4a-Dimethyl-7-(propan-2-yl)tetradecahydrophenanthrene

SMILES: CC(C)[C@H]1CC[C@H]2[C@@H](CC[C@H]3[C@@H](C)CCC[C@]23C)C1

InChI String: InChI=1S/C19H34/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h13-18H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19-/m0/s1

InChIKey: HTNCYKZTYXSRHL-DYKIIFRCSA-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/DTXSID70176761 (accessed April 24, 2018), Fichtelite

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

-

7.89 (5)

-

7.77

-

7.41 to 8.82

-

Water Solubility

-

3.71e-08 (4)

-

7.73e-09

-

4.07e-09 to 1.29e-07

mol/L

Density

-

8.42e-01 (1)

- - - -

g/cm^3

Flash Point

-

142 (2)

-

142

-

138 to 145

°C

Melting Point

-

52.7 (4)

-

56.1

-

34.1 to 64.3

°C

Boiling Point

-

323 (5)

-

326

-

307 to 331

°C

Surface Tension

-

32.5 (1)

- - - -

dyn/cm

Thermal Conductivity

-

102 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.10e-04 (4)

-

5.70e-05

-

1.06e-05 to 3.15e-04

mmHg

Viscosity

-

10.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.32 (1)

- - - - -

Henry's Law

-

1.31e-03 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.89 (5)

7.77

7.41 to 8.82

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.41

Not Available

Not Available

NICEATM

7.46

Not Available

Available

ACD/Labs Consensus

7.97

Not Available

Not Available

ACD/Labs

8.82

Not Available

Not Available

OPERA

7.77

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.71e-08 (4)

7.73e-09

4.07e-09 to 1.29e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.04e-08 mol/L

Not Available

Not Available

NICEATM

4.07e-09 mol/L

Not Available

Available

OPERA

5.09e-09 mol/L

OPERA Model Report

Available

TEST

1.29e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.42e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.42e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

142 (2)

142

138 to 145

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 °C

Not Available

Not Available

TEST

138 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

52.7 (4)

56.1

34.1 to 64.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

64.3 °C

Not Available

Not Available

NICEATM

34.1 °C

Not Available

Available

OPERA

64.2 °C

OPERA Model Report

Available

TEST

48.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

323 (5)

326

307 to 331

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

307 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

331 °C

Not Available

Not Available

OPERA

328 °C

OPERA Model Report

Available

TEST

322 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

32.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

102 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

102 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.10e-04 (4)

5.70e-05

1.06e-05 to 3.15e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06e-05 mmHg

Not Available

Available

ACD/Labs

3.15e-04 mmHg

Not Available

Not Available

OPERA

8.44e-05 mmHg

OPERA Model Report

Available

TEST

2.96e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

10.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.31e-03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-03 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4420 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

248 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

39.6 (1)

- - - -

days

Bioconcentration Factor

-

15900 (3)

-

2180

-

998 to 44500

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4420 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4420 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.07e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

248 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

248 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

39.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

39.6 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15900 (3)

2180

998 to 44500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

44500

Not Available

Available

OPERA

998

OPERA Model Report

Available

TEST

2180

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Fichtelite
(1S,4aS,4bS,7S,8aS,10aS)-1,4a-Dimethyl-7-(propan-2-yl)tetradecahydrophenanthrene
Phenanthrene, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1S,4aS,4bS,7S,8aS,10aS)-
2221-95-6 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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