ChemSpider 2D Image | Modecainide | C22H28N2O3

Modecainide

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID49444

More details:

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

(±)-2'-(2-(1-Methyl-2-piperidyl)ethyl)vanillanilide
(±)-4-Hydroxy-3-methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide
3-methoxy-O-demethylencainide
4-Hydroxy-3-methoxy-N-{2-[2-(1-methyl-2-piperidinyl)ethyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Hydroxy-3-methoxy-N-{2-[2-(1-methyl-2-piperidinyl)ethyl]phenyl}benzamide [ACD/IUPAC Name]
4-Hydroxy-3-méthoxy-N-{2-[2-(1-méthyl-2-pipéridinyl)éthyl]phényl}benzamide [French] [ACD/IUPAC Name]
81329-71-7 [RN]
Benzamide, 4-hydroxy-3-methoxy-N-[2-[2-(1-methyl-2-piperidinyl)ethyl]phenyl]- [ACD/Index Name]
JU27887FWK
Modecainide [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6634 [DBID]
BMY 40327 [DBID]
MJ 14030 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 480.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 244.4±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.40
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 1.74
    ACD/KOC (pH 7.4): 10.52
    Polar Surface Area: 62 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 317.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  4.867
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.717E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -15.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8794
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   3.2818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0606
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9115
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 19.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  2.54E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4221 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.849E+004
      Log Koc:  4.585 

 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 = 1.998 (BCF = 99.59)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+014  hours   (6.26E+012 days)
    Half-Life from Model Lake : 1.639E+015  hours   (6.83E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       3.09e-007       1.66         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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