ChemSpider 2D Image | (2E)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-phenyl-2-propen-1-one | C26H26N2O

(2E)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-phenyl-2-propen-1-one

  • Molecular FormulaC26H26N2O
  • Average mass382.497 Da
  • Monoisotopic mass382.204498 Da
  • ChemSpider ID1701148

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(Diphénylméthyl)-1-pipérazinyl]-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(diphenylmethyl)-1-piperazinyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-1-[4-(diphenylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-phenylprop-2-en-1-one
1-(4-Benzhydryl-piperazin-1-yl)-3-phenyl-propenone
1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-enoyl]piperazine
1-cinnamoyl-4-(diphenylmethyl)piperazine
53377-01-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.9±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 236.6±22.2 °C
    Index of Refraction: 1.640
    Molar Refractivity: 119.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 813.48
    ACD/KOC (pH 5.5): 3764.04
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1204.21
    ACD/KOC (pH 7.4): 5571.96
    Polar Surface Area: 24 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 330.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-011  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  0.6521
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.808E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -13.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9546
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1109  (months      )
   Biowin4 (Primary Survey Model) :   3.2280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1792
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1776
 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):  1.07E-006 Pa (8.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79 
       Octanol/air (Koa) model:  6.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.6554 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.3154 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.786 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.307E+006
      Log Koc:  6.800 

 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 = 2.708 (BCF = 510.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.751E+011  hours   (1.98E+010 days)
    Half-Life from Model Lake : 5.183E+012  hours   (2.16E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.74e-006       1.51         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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