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ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)(4-isopropoxyphenyl)methanone | C22H27NO2

(4-Benzyl-1-piperidinyl)(4-isopropoxyphenyl)methanone

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID763707

More details:

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

(4-Benzyl-1-piperidinyl)(4-isopropoxyphenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(4-isopropoxyphenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(4-isopropoxyphényl)méthanone [French] [ACD/IUPAC Name]
(4-Benzylpiperidin-1-yl)(4-isopropoxyphenyl)methanone
Methanone, [4-(1-methylethoxy)phenyl][4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-Benzyl-piperidin-1-yl)-(4-isopropoxy-phenyl)-methanone
(4-BENZYLPIPERIDIN-1-YL)-(4-PROPAN-2-YLOXYPHENYL)METHANONE
(4-benzylpiperidin-1-yl)[4-(propan-2-yloxy)phenyl]methanone
4-(methylethoxy)phenyl 4-benzylpiperidyl ketone
4-benzyl-1-(4-isopropoxybenzoyl)piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0018119.P001 [DBID]
CBMicro_017947 [DBID]
ZINC00442746 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 495.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.2±24.0 °C
    Index of Refraction: 1.567
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1614.75
    ACD/KOC (pH 5.5): 6885.89
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1614.76
    ACD/KOC (pH 7.4): 6885.90
    Polar Surface Area: 30 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 310.2±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  0.2649
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1117
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0898
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0819
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  7.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6218 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.402E+004
      Log Koc:  4.973 

 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 = 3.307 (BCF = 2029)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.744E+006  hours   (3.643E+005 days)
    Half-Life from Model Lake : 9.539E+007  hours   (3.975E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00226         3.74         1000       
   Water     7.16            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  25.1            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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