ChemSpider 2D Image | 2,2-Diphenyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone | C22H22N4O

2,2-Diphenyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID2870361

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

2,2-Diphenyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2,2-Diphenyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2,2-Diphényl-1-[4-(2-pyrimidinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2-diphenyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
2,2-Diphenyl-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone
2,2-diphenyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
2-[4-(diphenylacetyl)-1-piperazinyl]pyrimidine
438473-00-8 [RN]
AC1μ6E9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02752532 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 594.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 313.0±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 230.67
    ACD/KOC (pH 5.5): 1585.98
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 299.57
    ACD/KOC (pH 7.4): 2059.73
    Polar Surface Area: 49 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 295.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-008 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):  7.184
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0672  (months      )
   Biowin4 (Primary Survey Model) :   3.1893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1365
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1723
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7826 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.564E+004
      Log Koc:  4.659 

 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 = 1.901 (BCF = 79.58)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.41E+009  hours   (1.004E+008 days)
    Half-Life from Model Lake : 2.629E+010  hours   (1.095E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000139        3.48         1000       
   Water     9.45            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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