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Tromantadine [INN:DCF]
53783-83-8 | DTXSID00202062

Searched by Approved Name: Found 1 result for 'Tromantadine [INN:DCF]'.

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Intrinsic Properties

Molecular Formula: C16H28N2O2

Average Mass: 280.412 g/mol

Monoisotopic Mass: 280.215078 g/mol

Structural Identifiers

IUPAC Name: N-(Adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide

SMILES: [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)COCCN(C)C

InChI String: InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)

InChIKey: UXQDWARBDDDTKG-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/DTXSID00202062 (accessed April 22, 2018), Tromantadine [INN:DCF]

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

-

1.90 (5)

-

1.79

-

1.30 to 2.53

-

Water Solubility

-

4.66e-03 (4)

-

3.68e-03

-

3.01e-04 to 1.10e-02

mol/L

Density

-

1.05 (1)

- - - -

g/cm^3

Flash Point

-

194 (2)

-

194

-

171 to 217

°C

Melting Point

-

155 (4)

-

159

-

135 to 165

°C

Boiling Point

-

372 (5)

-

353

-

333 to 435

°C

Thermal Conductivity

-

156 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.37e-07 (4)

-

2.27e-07

-

3.63e-11 to 8.93e-07

mmHg

Viscosity

-

39.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.8 (1)

- - - - -

Henry's Law

-

5.03e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.90 (5)

1.79

1.30 to 2.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.79

Not Available

Not Available

NICEATM

2.53

Not Available

Available

ACD/Labs Consensus

1.79

Not Available

Not Available

ACD/Labs

1.30

Not Available

Not Available

OPERA

2.08

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.66e-03 (4)

3.68e-03

3.01e-04 to 1.10e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.68e-03 mol/L

Not Available

Not Available

NICEATM

3.01e-04 mol/L

Not Available

Available

OPERA

5.68e-03 mol/L

OPERA Model Report

Available

TEST

1.10e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.05 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

171 to 217

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

217 °C

Not Available

Not Available

TEST

171 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

155 (4)

159

135 to 165

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

165 °C

Not Available

Not Available

NICEATM

163 °C

Not Available

Available

OPERA

156 °C

OPERA Model Report

Available

TEST

135 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

372 (5)

353

333 to 435

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

405 °C

Not Available

Not Available

NICEATM

353 °C

Not Available

Available

ACD/Labs

435 °C

Not Available

Not Available

OPERA

333 °C

OPERA Model Report

Available

TEST

335 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

156 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

156 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.37e-07 (4)

2.27e-07

3.63e-11 to 8.93e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.63e-11 mmHg

Not Available

Available

ACD/Labs

9.42e-08 mmHg

Not Available

Not Available

OPERA

3.59e-07 mmHg

OPERA Model Report

Available

TEST

8.93e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

39.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

39.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.8

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.03e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.03e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1360 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

148 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.29e-01 (1)

- - - -

days

Bioconcentration Factor

-

7.78 (3)

-

7.03

-

8.07e-03 to 16.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1360 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1360 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

148 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

148 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.29e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.29e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

7.78 (3)

7.03

8.07e-03 to 16.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.07e-03

Not Available

Available

OPERA

7.03

OPERA Model Report

Available

TEST

16.3

TEST Report

Not Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Tromantadine [INN:DCF]
N-(Adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide
Acetamide, 2-[2-(dimethylamino)ethoxy]-N-tricyclo[3.3.1.1~3,7~]dec-1-yl-
53783-83-8 Active CAS-RN
EINECS 258-770-0
Acetamide, 2-(2-(dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-yl-
2-(2-(Dimethylamino)ethoxy)-N-tricyclo(3.3.1.13,7)dec-1-ylacetamide
N-1-Adamantyl-2-((2-dimethylamino)ethoxy)acetamide
N-(Tricyclo(3.3.1.1(3,7))decyl)-2-(2-dimethylaminoethoxy)acetamid
Tromantadina
Tromantadinum
UNII-H191JFG8WA 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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