ChemSpider 2D Image | 1-(5-Oxo-4,4-diphenyl-2-heptanyl)piperidinium | C24H32NO

1-(5-Oxo-4,4-diphenyl-2-heptanyl)piperidinium

  • Molecular FormulaC24H32NO
  • Average mass350.516 Da
  • Monoisotopic mass350.247833 Da
  • ChemSpider ID4417622

  • Charge - Charge

More details:

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

1-(5-Oxo-4,4-diphenyl-2-heptanyl)piperidinium [ACD/IUPAC Name]
1-(5-Oxo-4,4-diphenyl-2-heptanyl)piperidinium [German] [ACD/IUPAC Name]
1-(5-Oxo-4,4-diphényl-2-heptanyl)pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-(1-methyl-4-oxo-3,3-diphenylhexyl)- [ACD/Index Name]

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

Density:
Boiling Point: 492.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 178.8±18.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 6.76
ACD/KOC (pH 5.5): 18.60
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 67.10
ACD/KOC (pH 7.4): 184.74
Polar Surface Area: 22 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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  1.209
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -7.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4550
   Biowin2 (Non-Linear Model)     :   0.0598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9814  (months      )
   Biowin4 (Primary Survey Model) :   2.8896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0026
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3559
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2690 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.567E+005
      Log Koc:  5.746 

 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 = 3.556 (BCF = 3598)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+006  hours   (8.89E+004 days)
    Half-Life from Model Lake : 2.328E+007  hours   (9.699E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00283         2            1000       
   Water     4.05            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  36.7            1.3e+004     0          
     Persistence Time: 4.17e+003 hr

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