ChemSpider 2D Image | Fenpiverinium | C22H29N2O

Fenpiverinium

  • Molecular FormulaC22H29N2O
  • Average mass337.478 Da
  • Monoisotopic mass337.227448 Da
  • ChemSpider ID64566

  • Charge - Charge

More details:

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

1-(4-Amino-4-oxo-3,3-diphenylbutyl)-1-methylpiperidinium [ACD/IUPAC Name]
1-(4-Amino-4-oxo-3,3-diphenylbutyl)-1-methylpiperidinium [German] [ACD/IUPAC Name]
1-(4-Amino-4-oxo-3,3-diphénylbutyl)-1-méthylpipéridinium [French] [ACD/IUPAC Name]
1-(4-Hydroxy-4-imino-3,3-diphenylbutyl)-1-methylpiperidinium [German] [ACD/IUPAC Name]
1-(4-Hydroxy-4-imino-3,3-diphenylbutyl)-1-methylpiperidinium [ACD/IUPAC Name]
1-(4-Hydroxy-4-imino-3,3-diphénylbutyl)-1-méthylpipéridinium [French] [ACD/IUPAC Name]
258329-46-3 [RN]
Fenpiverinium [Wiki]
Fenpiverinium cation
Piperidinium, 1-(4-amino-4-oxo-3,3-diphenylbutyl)-1-methyl- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.48
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.48
Polar Surface Area: 43 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-015  (Modified Grain method)
    Subcooled liquid VP: 5.43E-012 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):  1784
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27232 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -18.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2311  (months      )
   Biowin4 (Primary Survey Model) :   3.4226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1732
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6493
 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):  7.24E-010 Pa (5.43E-012 mm Hg)
  Log Koa (Koawin est  ): 19.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  4.2E+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 =  52.6279 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.397E+005
      Log Koc:  5.732 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+017  hours   (5.968E+015 days)
    Half-Life from Model Lake : 1.562E+018  hours   (6.51E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.71e-008       4.88         1000       
   Water     46              1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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