ChemSpider 2D Image | 2-(4-benzhydrylpiperazin-1-yl)-6-methylpyrimidin-4(3H)-one | C22H24N4O

2-(4-benzhydrylpiperazin-1-yl)-6-methylpyrimidin-4(3H)-one

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID996022

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

2-(4-benzhydrylpiperazin-1-yl)-6-methylpyrimidin-4(3H)-one
2-[4-(Diphenylmethyl)-1-piperazinyl]-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(Diphenylmethyl)-1-piperazinyl]-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(Diphénylméthyl)-1-pipérazinyl]-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl-
2-(4-benzhydrylpiperazin-1-yl)-6-methyl-1H-pyrimidin-4-one
2-(4-Benzhydryl-piperazin-1-yl)-6-methyl-3H-pyrimidin-4-one
2-(4-Benzhydryl-piperazin-1-yl)-6-methyl-pyrimidin-4-ol
2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl-4(3H)-pyrimidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000066180 [DBID]
SMR000079776 [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: 489.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.8±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 38.89
    ACD/KOC (pH 5.5): 434.42
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.26
    ACD/KOC (pH 7.4): 606.09
    Polar Surface Area: 48 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 300.0±7.0 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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-013  (Modified Grain method)
    Subcooled liquid VP: 9.88E-011 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):  798
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3874.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -16.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6269
   Biowin2 (Non-Linear Model)     :   0.3242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1918  (months      )
   Biowin4 (Primary Survey Model) :   3.0495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2871
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3568
 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):  1.32E-008 Pa (9.88E-011 mm Hg)
  Log Koa (Koawin est  ): 17.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  6.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.4150 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.173 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.47E+006
      Log Koc:  6.650 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+015  hours   (5.318E+013 days)
    Half-Life from Model Lake : 1.392E+016  hours   (5.801E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.46e-007       0.873        1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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