ChemSpider 2D Image | (2Z)-2-Methyl-3-phenyl-1-(4-phenyl-1-piperazinyl)-2-propen-1-one | C20H22N2O

(2Z)-2-Methyl-3-phenyl-1-(4-phenyl-1-piperazinyl)-2-propen-1-one

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID778389

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Methyl-3-phenyl-1-(4-phenyl-1-piperazinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2Z)-2-Methyl-3-phenyl-1-(4-phenyl-1-piperazinyl)-2-propen-1-one [ACD/IUPAC Name]
(2Z)-2-Méthyl-3-phényl-1-(4-phényl-1-pipérazinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 2-methyl-3-phenyl-1-(4-phenyl-1-piperazinyl)-, (2Z)- [ACD/Index Name]
(2Z)-2-methyl-3-phenyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
(2Z)-2-methyl-3-phenyl-1-(4-phenylpiperazinyl)prop-2-en-1-one
(Z)-2-methyl-3-phenyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
(Z)-2-methyl-3-phenyl-1-(4-phenylpiperazino)-2-propen-1-one
1-(2-methyl-3-phenylacryloyl)-4-phenylpiperazine
2-Methyl-3-phenyl-1-(4-phenyl-piperazin-1-yl)-propenone
More...

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

ZINC00465523 [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: 514.3±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 231.7±22.2 °C
    Index of Refraction: 1.620
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 350.71
    ACD/KOC (pH 5.5): 2302.73
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 353.63
    ACD/KOC (pH 7.4): 2321.91
    Polar Surface Area: 24 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 269.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-008  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  6.887
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -10.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8627
   Biowin2 (Non-Linear Model)     :   0.9384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9577
 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):  0.000112 Pa (8.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.492 
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.7273 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.261E+004
      Log Koc:  4.513 

 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 = 2.198 (BCF = 157.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.536E+008  hours   (3.14E+007 days)
    Half-Life from Model Lake : 8.221E+009  hours   (3.425E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       2.23e-005       0.729        1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement