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Intriptyline
27466-27-9 | DTXSID20181885
Searched by CAS-RN: Found 1 result for '27466-27-9'.
Intriptyline
Wikipedia
Intrinsic Properties
Molecular Formula: C21H19N
Average Mass: 285.39 g/mol
Monoisotopic Mass: 285.151750 g/mol
Structural Identifiers
IUPAC Name: 4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylbut-2-yn-1-amine
SMILES: CN(C)CC#CC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
InChI String: InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
Presence in Lists
Record Information
Citation
U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20181885 (accessed April 22, 2018), Intriptyline
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 |
- |
5.27 (5) |
- |
4.65 |
- |
3.94 to 7.48 |
- |
Water Solubility |
- |
2.76e-05 (4) |
- |
1.27e-05 |
- |
1.64e-06 to 8.34e-05 |
mol/L |
Density |
- |
1.04 (1) |
- | - | - | - |
g/cm^3 |
Flash Point |
- |
194 (2) |
- |
194 |
- |
188 to 201 |
°C |
Melting Point |
- |
128 (4) |
- |
123 |
- |
107 to 158 |
°C |
Boiling Point |
- |
383 (5) |
- |
381 |
- |
338 to 426 |
°C |
Vapor Pressure |
- |
9.46e-08 (4) |
- |
9.47e-08 |
- |
5.21e-09 to 1.84e-07 |
mmHg |
LogKoa: Octanol-Air |
- |
9.31 (1) |
- | - | - | - | - |
Henry's Law |
- |
1.86e-08 (1) |
- | - | - | - |
atm-m3/mole |
|
LogP: Octanol-Water |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
5.27 (5) |
4.65 |
3.94 to 7.48 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
4.51 |
Not Available |
Not Available |
|
|
NICEATM |
3.94 |
Not Available |
Available |
|
|
ACD/Labs Consensus |
5.79 |
Not Available |
Not Available |
|
|
ACD/Labs |
7.48 |
Not Available |
Not Available |
|
|
OPERA |
4.65 |
OPERA Model Report |
Available |
|
|
Water Solubility |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
2.76e-05 (4) |
1.27e-05 |
1.64e-06 to 8.34e-05 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
5.82e-06 mol/L |
Not Available |
Not Available |
|
|
NICEATM |
8.34e-05 mol/L |
Not Available |
Available |
|
|
OPERA |
1.64e-06 mol/L |
OPERA Model Report |
Available |
|
|
TEST |
1.95e-05 mol/L |
TEST Report |
Not Available |
|
|
Density |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1.04 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
TEST |
1.04 g/cm^3 |
TEST Report |
Not Available |
|
|
Flash Point |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
194 (2) |
194 |
188 to 201 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
ACD/Labs |
188 °C |
Not Available |
Not Available |
|
|
TEST |
201 °C |
TEST Report |
Not Available |
|
|
Melting Point |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
128 (4) |
123 |
107 to 158 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
158 °C |
Not Available |
Not Available |
|
|
NICEATM |
116 °C |
Not Available |
Available |
|
|
OPERA |
107 °C |
OPERA Model Report |
Available |
|
|
TEST |
131 °C |
TEST Report |
Not Available |
|
|
Boiling Point |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
383 (5) |
381 |
338 to 426 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
EPISUITE |
403 °C |
Not Available |
Not Available |
|
|
NICEATM |
338 °C |
Not Available |
Available |
|
|
ACD/Labs |
426 °C |
Not Available |
Not Available |
|
|
OPERA |
368 °C |
OPERA Model Report |
Available |
|
|
TEST |
381 °C |
TEST Report |
Not Available |
|
|
Vapor Pressure |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
9.46e-08 (4) |
9.47e-08 |
5.21e-09 to 1.84e-07 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
NICEATM |
1.52e-07 mmHg |
Not Available |
Available |
|
|
ACD/Labs |
1.84e-07 mmHg |
Not Available |
Not Available |
|
|
OPERA |
3.73e-08 mmHg |
OPERA Model Report |
Available |
|
|
TEST |
5.21e-09 mmHg |
TEST Report |
Not Available |
|
|
LogKoa: Octanol-Air |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
9.31 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
9.31 |
OPERA Model Report |
Available |
|
|
Henry's Law |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1.86e-08 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
1.86e-08 atm-m3/mole |
OPERA Model Report |
Available |
|
|
Property |
Average |
Median |
Range |
Unit |
|||
|---|---|---|---|---|---|---|---|
|
Experimental |
Predicted |
Experimental |
Predicted |
Experimental |
Predicted |
||
Soil Adsorp. Coeff. |
- |
5960 (1) |
- | - | - | - |
L/kg |
Atmos. Hydroxylation Rate |
- |
8.08e-11 (1) |
- | - | - | - |
cm3/molecule*sec |
Biodeg. Half-Life |
- |
3.36 (1) |
- | - | - | - |
days |
Fish Biotrans. Half-Life (Km) |
- |
1.36 (1) |
- | - | - | - |
days |
Bioconcentration Factor |
- |
1880 (2) |
- |
1880 |
- |
768 to 3000 |
- |
|
Soil Adsorp. Coeff. |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
5960 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
5960 L/kg |
OPERA Model Report |
Available |
|
|
Atmos. Hydroxylation Rate |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
8.08e-11 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
8.08e-11 cm3/molecule*sec |
OPERA Model Report |
Available |
|
|
Biodeg. Half-Life |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
3.36 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
3.36 days |
OPERA Model Report |
Available |
|
|
Fish Biotrans. Half-Life (Km) |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1.36 (1) |
- |
- |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
OPERA |
1.36 days |
OPERA Model Report |
Available |
|
|
Bioconcentration Factor |
|||
|---|---|---|---|
Average |
Median |
Range |
|
| Experimental | - | - | - |
| Predicted |
1880 (2) |
1880 |
768 to 3000 |
| Predicted | ||||
|---|---|---|---|---|
Source |
Result |
Calculation Details |
QMRF |
|
|
NICEATM |
3000 |
Not Available |
Available |
|
|
OPERA |
768 |
OPERA Model Report |
Available |
|
Found 5 synonyms
- Legend:
- Valid Synonyms
- Good Synonyms
- Other Synonyms
| Intriptyline |
| 4-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylbut-2-yn-1-amine |
| 2-Butyn-1-amine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl- |
| 27466-27-9 Active CAS-RN |
| UNII-GU9MLT8VE0 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