Success!

Failed to copy.

(-)-Metazocine
21286-60-2 | DTXSID20872483

Searched by CAS-RN: Found 1 result for '21286-60-2'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C15H21NO

Average Mass: 231.339 g/mol

Monoisotopic Mass: 231.162314 g/mol

Structural Identifiers

IUPAC Name: (2R,6R,11R)-3,6,11-Trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol

SMILES: [H][C@]12CC3=C(C=C(O)C=C3)[C@](C)(CCN1C)[C@@]2([H])C

InChI String: InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15+/m0/s1

InChIKey: YGSVZRIZCHZUHB-COLVAYQJSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20872483 (accessed July 19, 2018), (-)-Metazocine

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

-

2.98 (4)

-

2.89

-

2.73 to 3.41

-

Water Solubility

-

2.21e-03 (3)

-

1.10e-03

-

8.22e-04 to 4.70e-03

mol/L

Density

-

1.11 (1)

- - - -

g/cm^3

Flash Point

-

163 (2)

-

163

-

160 to 167

°C

Melting Point

-

171 (3)

-

168

-

151 to 193

°C

Boiling Point

-

315 (4)

-

313

-

286 to 347

°C

Thermal Conductivity

-

141 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.09e-05 (4)

-

5.44e-06

-

4.48e-06 to 2.84e-05

mmHg

LogKoa: Octanol-Air

-

9.42 (1)

- - - - -

Henry's Law

-

2.84e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.98 (4)

2.89

2.73 to 3.41

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.73

Not Available

Available

ACD/Labs Consensus

2.87

Not Available

Not Available

ACD/Labs

2.92

Not Available

Not Available

OPERA

3.41

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.21e-03 (3)

1.10e-03

8.22e-04 to 4.70e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.70e-03 mol/L

Not Available

Available

OPERA

1.10e-03 mol/L

OPERA Model Report

Available

TEST

8.22e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

163 (2)

163

160 to 167

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 °C

Not Available

Not Available

TEST

167 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

171 (3)

168

151 to 193

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

193 °C

Not Available

Available

OPERA

168 °C

OPERA Model Report

Available

TEST

151 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

315 (4)

313

286 to 347

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

302 °C

Not Available

Available

ACD/Labs

347 °C

Not Available

Not Available

OPERA

286 °C

OPERA Model Report

Available

TEST

323 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

141 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.09e-05 (4)

5.44e-06

4.48e-06 to 2.84e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.29e-06 mmHg

Not Available

Available

ACD/Labs

2.84e-05 mmHg

Not Available

Not Available

OPERA

4.60e-06 mmHg

OPERA Model Report

Available

TEST

4.48e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.84e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.84e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2980 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.74 (1)

- - - -

days

Bioconcentration Factor

-

87.8 (3)

-

74.3

-

15.9 to 173

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2980 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2980 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

87.8 (3)

74.3

15.9 to 173

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

74.3

Not Available

Available

OPERA

15.9

OPERA Model Report

Available

TEST

173

TEST Report

Not Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(-)-Metazocine
(2R,6R,11R)-3,6,11-Trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-, (2R,6R,11R)-
21286-60-2 Active CAS-RN
cis-(-)-Metazocine
alpha -(-)-Metazocine
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-, (2R,6R,11R)-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-,cis-(-)-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-, [2R-(2 alpha,6 alpha,11R*)]-
UNII-43F5BF98QO FDA Registry Number
Metazocine, cis-(-)-
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3,6,11-trimethyl-, (2alpha,6alpha,11R)-
alpha-(-)-Metazocine
58640-80-5 Deleted 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