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Rimantadine
13392-28-4 | DTXSID2023561

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

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Intrinsic Properties

Molecular Formula: C12H21N

Average Mass: 179.307 g/mol

Monoisotopic Mass: 179.167400 g/mol

Structural Identifiers

IUPAC Name: 1-(Adamantan-1-yl)ethan-1-amine

SMILES: CC(N)C12CC3CC(CC(C3)C1)C2

InChI String: InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3

InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-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/DTXSID2023561 (accessed May 25, 2018), Rimantadine

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

-

3.11 (5)

-

3.10

-

2.94 to 3.34

-

Water Solubility

-

3.11e-03 (4)

-

3.52e-03

-

1.08e-04 to 5.30e-03

mol/L

Density

-

1.02 (2)

-

1.02

-

9.97e-01 to 1.03

g/cm^3

Flash Point

-

96.1 (2)

-

96.1

-

92.9 to 99.3

°C

Melting Point

-

122 (4)

-

123

-

47.8 to 194

°C

Boiling Point

-

247 (5)

-

245

-

240 to 258

°C

Surface Tension

-

41.4 (1)

- - - -

dyn/cm

Thermal Conductivity

-

133 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.29e-02 (4)

-

2.03e-02

-

5.94e-03 to 1.25e-01

mmHg

Viscosity

-

5.75 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.47 (1)

- - - - -

Henry's Law

-

1.50e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

54.9 (1)

- - - -

cm^3

Molar Volume

-

173 (1)

- - - -

cm^3

Polarizability

-

21.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.11 (5)

3.10

2.94 to 3.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.34

Not Available

Not Available

NICEATM

2.94

Not Available

Available

ACD/Labs Consensus

2.98

Not Available

Not Available

ACD/Labs

3.10

Not Available

Not Available

OPERA

3.20

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.11e-03 (4)

3.52e-03

1.08e-04 to 5.30e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.45e-03 mol/L

Not Available

Not Available

NICEATM

1.08e-04 mol/L

Not Available

Available

TEST

2.58e-03 mol/L

TEST Report

Not Available

OPERA

5.30e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.02 (2)

1.02

9.97e-01 to 1.03

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.03 g/cm^3

Not Available

Not Available

TEST

9.97e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

96.1 (2)

96.1

92.9 to 99.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

99.3 °C

Not Available

Not Available

TEST

92.9 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

122 (4)

123

47.8 to 194

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

47.8 °C

Not Available

Not Available

NICEATM

99.4 °C

Not Available

Available

TEST

147 °C

TEST Report

Not Available

OPERA

194 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

247 (5)

245

240 to 258

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

240 °C

Not Available

Not Available

NICEATM

258 °C

Not Available

Available

ACD/Labs

248 °C

Not Available

Not Available

TEST

245 °C

TEST Report

Not Available

OPERA

245 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.4 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

133 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

133 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.29e-02 (4)

2.03e-02

5.94e-03 to 1.25e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.25e-01 mmHg

Not Available

Available

ACD/Labs

2.51e-02 mmHg

Not Available

Not Available

TEST

5.94e-03 mmHg

TEST Report

Not Available

OPERA

1.55e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.75 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.47

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.50e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-05 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

54.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

173 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

173 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.56e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

465 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.57e-01 (1)

- - - -

days

Bioconcentration Factor

-

73.1 (3)

-

65.4

-

3.88e-01 to 153

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.56e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.56e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

465 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

465 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.57e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.57e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

73.1 (3)

65.4

3.88e-01 to 153

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.88e-01

Not Available

Available

TEST

153

TEST Report

Not Available

OPERA

65.4

OPERA Model Report

Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Rimantadine
1-(Adamantan-1-yl)ethan-1-amine
Tricyclo[3.3.1.1~3,7~]decane-1-methanamine, alpha-methyl-
13392-28-4 Active CAS-RN
Tricyclo[3.3.1.13,7]decane-1-methanamine, α-methyl-
BRN 2715740
alpha-Methyladamantanemethylamine
alpha-Methyl-1-adamantanemethylamine
Tricyclo(3.3.1.1(sup 3,7))decane-1-methanamine, alpha-methyl-
1-(1-Adamantyl)ethylamin
Rimantadina
Rimantadinum
UNII-0T2EF4JQTU FDA Registry Number
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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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