ChemSpider 2D Image | 2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-propyl-4(1H)-pyrimidinone | C19H26N4O2

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

  • Molecular FormulaC19H26N4O2
  • Average mass342.435 Da
  • Monoisotopic mass342.205566 Da
  • ChemSpider ID4973853

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

2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-propyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(2-Methoxyphenyl)-1-piperazinyl]-6-methyl-5-propyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(2-Méthoxyphényl)-1-pipérazinyl]-6-méthyl-5-propyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[4-(2-methoxyphenyl)-1-piperazinyl]-6-methyl-5-propyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[4-(2-methoxyphenyl)-1-piperazinyl]-6-methyl-5-propyl-
2-[4-(2-methoxyphenyl)-1-piperazinyl]-6-methyl-5-propyl-4(3H)-pyrimidinone
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-5-propyl-1H-pyrimidin-4-one
2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-6-methyl-5-propyl-3H-pyrimidin-4-one
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-5-propylpyrimidin-4(3H)-one
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-5-propylpyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06664366 [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: 494.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 10.01
    ACD/KOC (pH 5.5): 119.06
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.26
    ACD/KOC (pH 7.4): 502.47
    Polar Surface Area: 57 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 285.0±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-012  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  466.7
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7973.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -14.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.1384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1295  (months      )
   Biowin4 (Primary Survey Model) :   3.1428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0156
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1093
 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):  8.55E-008 Pa (6.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.1 
       Octanol/air (Koa) model:  2.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.0376 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.693 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.11E+004
      Log Koc:  4.786 

 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 = 0.354 (BCF = 2.257)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+013  hours   (8.817E+011 days)
    Half-Life from Model Lake : 2.308E+014  hours   (9.619E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.1e-006        0.652        1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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