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Tromantadine [INN:DCF]
53783-83-8 | DTXSID00202062
Searched by Approved Name: Found 1 result for 'Tromantadine [INN:DCF]'.
Tromantadine [INN:DCF]
Wikipedia
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)
Presence in Lists
Record Information
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
Quality Control Notes
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 |
National Health and Nutrition Examination Survey (NHANES) Inferences
There is no exposure monitoring data available.
Exposure Predictions
There is no exposure data available.
PubChem Articles
PubChem Patents
Searched with a similarity threshold of 0.8
Executive Summary