ChemSpider 2D Image | [4-(Allyloxy)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanone | C27H28N2O2

[4-(Allyloxy)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC27H28N2O2
  • Average mass412.523 Da
  • Monoisotopic mass412.215088 Da
  • ChemSpider ID4126674

More details:

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

[4-(Allyloxy)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[4-(Allyloxy)phenyl][4-(diphenylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[4-(Allyloxy)phényl][4-(diphénylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(diphenylmethyl)-1-piperazinyl][4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
(4-Allyloxy-phenyl)-(4-benzhydryl-piperazin-1-yl)-methanone
(4-benzhydrylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
[4-(allyloxy)phenyl](4-benzhydryl-1-piperazinyl)methanone
[4-(diphenylmethyl)piperazin-1-yl][4-(prop-2-en-1-yloxy)phenyl]methanone
1-(DIPHENYLMETHYL)-4-[4-(PROP-2-EN-1-YLOXY)BENZOYL]PIPERAZINE
1-[4-(allyloxy)benzoyl]-4-(diphenylmethyl)piperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 565.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.8±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 124.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 810.10
    ACD/KOC (pH 5.5): 3764.24
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1186.68
    ACD/KOC (pH 7.4): 5514.09
    Polar Surface Area: 33 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 359.8±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-009 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):  0.3127
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -13.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9644  (months      )
   Biowin4 (Primary Survey Model) :   3.2569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0259
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1698
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 17.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  1.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.6825 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.872E+006
      Log Koc:  6.272 

 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 = 2.828 (BCF = 673.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.574E+011  hours   (3.156E+010 days)
    Half-Life from Model Lake : 8.263E+012  hours   (3.443E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       3.57e-006       1.27         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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