ChemSpider 2D Image | 2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-4(1H)-pyrimidinone | C19H26N4O2

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

  • Molecular FormulaC19H26N4O2
  • Average mass342.435 Da
  • Monoisotopic mass342.205566 Da
  • ChemSpider ID12214405

More details:

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

2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(2-Méthoxyphényl)-1-pipérazinyl]-6-(2-méthyl-2-propanyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 6-(1,1-dimethylethyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
6-tert-butyl-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4(3H)-pyrimidinone
6-tert-butyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-4-one
6-tert-Butyl-2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-3H-pyrimidin-4-one
6-tert-butyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4(3H)-one
914354-82-8 [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: 1.596
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 2.86
    ACD/KOC (pH 5.5): 42.59
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.40
    ACD/KOC (pH 7.4): 274.43
    Polar Surface Area: 57 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 289.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 3.44E-010 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):  3.496
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5297.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -14.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5374
   Biowin2 (Non-Linear Model)     :   0.2972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8632  (months      )
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1176
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2164
 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):  4.59E-008 Pa (3.44E-010 mm Hg)
  Log Koa (Koawin est  ): 18.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.4 
       Octanol/air (Koa) model:  1E+006 
   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 = 260.5875 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.553 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  9202
      Log Koc:  3.964 

 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 = 2.270 (BCF = 186.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+013  hours   (1.04E+012 days)
    Half-Life from Model Lake : 2.723E+014  hours   (1.135E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       8.76e-007       0.979        1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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