ChemSpider 2D Image | 1-(4-Benzyl-1-piperidinyl)-4-phenoxy-1-butanone | C22H27NO2

1-(4-Benzyl-1-piperidinyl)-4-phenoxy-1-butanone

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID1619989

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

1-(4-Benzyl-1-piperidinyl)-4-phenoxy-1-butanon [German] [ACD/IUPAC Name]
1-(4-Benzyl-1-piperidinyl)-4-phenoxy-1-butanone [ACD/IUPAC Name]
1-(4-Benzyl-1-pipéridinyl)-4-phénoxy-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 4-phenoxy-1-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
1-(4-benzylpiperidin-1-yl)-4-phenoxybutan-1-one
1-(4-Benzyl-piperidin-1-yl)-4-phenoxy-butan-1-one
1-[4-benzylpiperidyl]-4-phenoxybutan-1-one
432500-86-2 [RN]
4-benzyl-1-(4-phenoxybutanoyl)piperidine
MFCD03348308
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02751975 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.8±25.4 °C
    Index of Refraction: 1.565
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1570.83
    ACD/KOC (pH 5.5): 6751.31
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1570.84
    ACD/KOC (pH 7.4): 6751.32
    Polar Surface Area: 30 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 308.5±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) =  5.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  176.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.11E-009  (Modified Grain method)
        Subcooled liquid VP: 3.01E-007 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):  0.2543
           log Kow used: 5.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1814 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.55E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.416E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.22  (KowWin est)
      Log Kaw used:  -8.730  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.950
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2398
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3103  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2961
       Biowin6 (MITI Non-Linear Model):   0.1387
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5561
     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):  4.01E-005 Pa (3.01E-007 mm Hg)
      Log Koa (Koawin est  ): 13.950
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0748 
           Octanol/air (Koa) model:  21.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.73 
           Mackay model           :  0.857 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  78.9729 E-12 cm3/molecule-sec
          Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.625 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.924E+005
          Log Koc:  5.466 
    
     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 = 3.323 (BCF = 2105)
           log Kow used: 5.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.364E+007  hours   (9.849E+005 days)
        Half-Life from Model Lake : 2.579E+008  hours   (1.074E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.55  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    82.84  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       0.00114         3.25         1000       
       Water     7.02            900          1000       
       Soil      67.3            1.8e+003     1000       
       Sediment  25.7            8.1e+003     0          
         Persistence Time: 2.42e+003 hr
    
    
    
    
                        

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