ChemSpider 2D Image | 6-Methyl-5-(3-methylbutyl)-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinone | C20H28N4O

6-Methyl-5-(3-methylbutyl)-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinone

  • Molecular FormulaC20H28N4O
  • Average mass340.462 Da
  • Monoisotopic mass340.226318 Da
  • ChemSpider ID1446411

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

4(1H)-Pyrimidinone, 6-methyl-5-(3-methylbutyl)-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 6-methyl-5-(3-methylbutyl)-2-(4-phenyl-1-piperazinyl)-
6-Methyl-5-(3-methylbutyl)-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Methyl-5-(3-methylbutyl)-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Méthyl-5-(3-méthylbutyl)-2-(4-phényl-1-pipérazinyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-methyl-5-(3-methylbutyl)-2-(4-phenyl-1-piperazinyl)-4(3H)-pyrimidinone
6-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-4-one
6-Methyl-5-(3-methyl-butyl)-2-(4-phenyl-piperazin-1-yl)-3H-pyrimidin-4-one
6-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
6-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02237179 [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: 480.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 244.1±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 81.25
    ACD/KOC (pH 5.5): 646.37
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.41
    ACD/KOC (pH 7.4): 1411.38
    Polar Surface Area: 48 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 294.6±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-012  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  94.18
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2380.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.0954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2140  (months      )
   Biowin4 (Primary Survey Model) :   3.0734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2162
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3304
 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):  1.33E-007 Pa (9.97E-010 mm Hg)
  Log Koa (Koawin est  ): 15.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.6 
       Octanol/air (Koa) model:  627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.8095 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.206 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    :  2.398E+005
      Log Koc:  5.380 

 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 = 0.991 (BCF = 9.795)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.107E+011  hours   (2.961E+010 days)
    Half-Life from Model Lake : 7.754E+012  hours   (3.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       1.41e-005       0.617        1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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