ChemSpider 2D Image | 2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinone | C24H28N4O2

2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinone

  • Molecular FormulaC24H28N4O2
  • Average mass404.505 Da
  • Monoisotopic mass404.221222 Da
  • ChemSpider ID12600217

More details:

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

2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-(4-methylbenzyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(2-Méthoxyphényl)-1-pipérazinyl]-6-méthyl-5-(4-méthylbenzyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[4-(2-methoxyphenyl)-1-piperazinyl]-6-methyl-5-[(4-methylphenyl)methyl]- [ACD/Index Name]
2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-6-methyl-5-(4-methyl-benzyl)-3H-pyrimidin-4-one
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-5-(4-methylbenzyl)pyrimidin-4(3H)-one
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-4-one
895357-63-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 118.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 52.06
    ACD/KOC (pH 5.5): 336.30
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 350.05
    ACD/KOC (pH 7.4): 2261.04
    Polar Surface Area: 57 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 336.8±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-015  (Modified Grain method)
    Subcooled liquid VP: 2.27E-012 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):  0.08592
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -15.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8011
   Biowin2 (Non-Linear Model)     :   0.7568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7884  (months      )
   Biowin4 (Primary Survey Model) :   3.1216  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1230
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5248
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 21.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  4.62E+008 
   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 = 272.3443 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.277 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2.406E+005
      Log Koc:  5.381 

 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 = 3.379 (BCF = 2393)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.547E+014  hours   (1.894E+013 days)
    Half-Life from Model Lake :  4.96E+015  hours   (2.067E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       7.28e-006       0.752        1000       
   Water     4.9             1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

    Click to predict properties on the Chemicalize site


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