ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-6-(4-methylphenyl)-4(1H)-pyrimidinone | C22H24N4O

2-(4-Benzyl-1-piperazinyl)-6-(4-methylphenyl)-4(1H)-pyrimidinone

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID12265838

More details:

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

2-(4-Benzyl-1-piperazinyl)-6-(4-methylphenyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-6-(4-methylphenyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-6-(4-méthylphényl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 6-(4-methylphenyl)-2-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
2-(4-benzyl-1-piperazinyl)-6-(4-methylphenyl)-4(3H)-pyrimidinone
2-(4-benzylpiperazin-1-yl)-6-(4-methylphenyl)pyrimidin-4(3H)-one
2-(4-Benzyl-piperazin-1-yl)-6-p-tolyl-3H-pyrimidin-4-one

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: 1.643
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: 3.21
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 22.12
ACD/KOC (pH 5.5): 230.14
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.03
ACD/KOC (pH 7.4): 707.95
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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  3.333
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1053.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.237E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -16.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.6758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0407  (months      )
   Biowin4 (Primary Survey Model) :   3.1815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1736
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3800
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 20.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  9.93E+007 
   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 = 216.9380 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  8.819E+005
      Log Koc:  5.945 

 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 = 2.191 (BCF = 155.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.269E+015  hours   (1.362E+014 days)
    Half-Life from Model Lake : 3.567E+016  hours   (1.486E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.48e-007       1.09         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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