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Intriptyline
27466-27-9 | DTXSID20181885
Searched by CAS-RN: Found 1 result for '27466-27-9'.

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
