ChemSpider 2D Image | Encainide | C22H28N2O2

Encainide

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID43697

More details:



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

4472
4-Methoxy-N-{2-[2-(1-methyl-2-piperidinyl)ethyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-{2-[2-(1-methyl-2-piperidinyl)ethyl]phenyl}benzamide [ACD/IUPAC Name]
4-Méthoxy-N-{2-[2-(1-méthyl-2-pipéridinyl)éthyl]phényl}benzamide [French] [ACD/IUPAC Name]
4-Methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide
66778-36-7 [RN]
Benzamide, 4-methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)-, (±)-
Benzamide, 4-methoxy-N-[2-[2-(1-methyl-2-piperidinyl)ethyl]phenyl]- [ACD/Index Name]
Encainida [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06978 [DBID]
MJ 9067 [DBID]
MJ-9067 [DBID]
NSC299238 [DBID]
  • Miscellaneous
    • Safety:

      C01BC08 Wikidata Q514534
    • Chemical Class:

      4-Methoxy-<element>N</element>-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hyd rochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalitie s after a recent heart attack and was withdrawn from the market. ChEBI CHEBI:4788
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 439.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.8±24.6 °C
Index of Refraction: 1.582
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 5.42
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 5.57
ACD/KOC (pH 7.4): 24.30
Polar Surface Area: 42 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 318.7±3.0 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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-008 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):  1.431
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7712
   Biowin2 (Non-Linear Model)     :   0.7854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0522
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0876
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  1.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.6053 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.328E+004
      Log Koc:  4.367 

 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 = 2.565 (BCF = 367.4)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+010  hours   (6.37E+008 days)
    Half-Life from Model Lake : 1.668E+011  hours   (6.949E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       3.42e-005       1.74         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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