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ChemSpider 2D Image | [4-(Allyloxy)phenyl](4-benzyl-1-piperidinyl)methanone | C22H25NO2

[4-(Allyloxy)phenyl](4-benzyl-1-piperidinyl)methanone

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID3674845

More details:

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

[4-(Allyloxy)phenyl](4-benzyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[4-(Allyloxy)phenyl](4-benzyl-1-piperidinyl)methanone [ACD/IUPAC Name]
[4-(Allyloxy)phényl](4-benzyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[4-(Allyloxy)phenyl](4-benzylpiperidin-1-yl)methanone
Methanone, [4-(phenylmethyl)-1-piperidinyl][4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
(4-benzylpiperidin-1-yl)[4-(prop-2-en-1-yloxy)phenyl]methanone
4-benzyl-1-[4-(prop-2-en-1-yloxy)benzoyl]piperidine
4-benzylpiperidyl 4-prop-2-enyloxyphenyl ketone
617676-30-9 [RN]

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

ZINC06361783 [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: 505.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.3±25.4 °C
    Index of Refraction: 1.577
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1223.67
    ACD/KOC (pH 5.5): 5646.10
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1223.67
    ACD/KOC (pH 7.4): 5646.10
    Polar Surface Area: 30 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 304.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  0.3082
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053764 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -8.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1127
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2136
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9514
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4507 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+005
      Log Koc:  5.050 

 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 = 3.259 (BCF = 1815)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+007  hours   (4.872E+005 days)
    Half-Life from Model Lake : 1.276E+008  hours   (5.315E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00225         2.58         1000       
   Water     7.51            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  23.2            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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