ChemSpider 2D Image | 4-pyrimidinol, 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)- | C20H27FN4O

4-pyrimidinol, 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-

  • Molecular FormulaC20H27FN4O
  • Average mass358.453 Da
  • Monoisotopic mass358.216888 Da
  • ChemSpider ID6336722

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

2-[4-(2-Fluorophenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(2-Fluorophényl)-1-pipérazinyl]-6-méthyl-5-(3-méthylbutyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[4-(2-Fluorphenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-
4-pyrimidinol, 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-
2-[4-(2-fluorophenyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one
2-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-6-methyl-5-(3-methyl-butyl)-3H-pyrimidin-4-one
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-5-(3-methylbutyl)pyrimidin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06664195 [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: 478.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.9±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 127.15
    ACD/KOC (pH 5.5): 905.61
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 262.14
    ACD/KOC (pH 7.4): 1867.05
    Polar Surface Area: 48 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 297.5±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-009 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):  49.46
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.626E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4384
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7453  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4531
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  847 
   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 = 249.7222 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   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    :  3.964E+005
      Log Koc:  5.598 

 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 = 1.145 (BCF = 13.97)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.228E+011  hours   (2.595E+010 days)
    Half-Life from Model Lake : 6.794E+012  hours   (2.831E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       6.75e-006       0.805        1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

    Click to predict properties on the Chemicalize site


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