ChemSpider 2D Image | Setiptiline | C19H19N

Setiptiline

  • Molecular FormulaC19H19N
  • Average mass261.361 Da
  • Monoisotopic mass261.151764 Da
  • ChemSpider ID5016

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine, 2,3,4,9-tetrahydro-2-methyl- [ACD/Index Name]
260-653-4 [EINECS]
2-Methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridin [German] [ACD/IUPAC Name]
2-Methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine [ACD/IUPAC Name]
2-Méthyl-2,3,4,9-tétrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine [French] [ACD/IUPAC Name]
57262-94-9 [RN]
7L38105Z6E
Setiptilina [Spanish] [INN]
Setiptiline [INN] [Wiki]
Setiptilinum [Latin] [INN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5937 [DBID]
BRN 1650422 [DBID]
MO 8282 [DBID]
MO-8282 [DBID]
ORG-8282 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A tetracyclic antidepressant that is 2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine carrying a methyl group at position 2. Its maleate salt is used for the treatment of depression in Japan. ChEBI CHEBI:135076
    • Bio Activity:

      5-HT Receptor MedChem Express HY-32329
      GPCR/G protein MedChem Express HY-32329
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-32329
      Setiptiline(Org-8282) is a serotonin receptor antagonist. MedChem Express
      Setiptiline(Org-8282) is a serotonin receptor antagonist.; IC 50 value:; Target: 5-HT receptor; Setiptiline is a tetracyclic antidepressant (TeCA) which acts as a noradrenergic and specific serotonergic antidepressant (NaSSA). MedChem Express HY-32329
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 421.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 185.5±22.5 °C
Index of Refraction: 1.657
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 14.27
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 150.55
ACD/KOC (pH 7.4): 662.46
Polar Surface Area: 3 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 226.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.04E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.801
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5719 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.857E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4725
   Biowin2 (Non-Linear Model)     :   0.0872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5636
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00405 Pa (3.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.00953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.026 
       Mackay model           :  0.0559 
       Octanol/air (Koa) model:  0.433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8281 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.991E+005
      Log Koc:  5.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.864 (BCF = 731.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.519E+004  hours   (1466 days)
    Half-Life from Model Lake :  3.84E+005  hours   (1.6E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000991        0.0253       1000       
   Water     14.5            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  14.6            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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