ChemSpider 2D Image | 4-pyrimidinol, 6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]- | C21H21FN4O2

4-pyrimidinol, 6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-

  • Molecular FormulaC21H21FN4O2
  • Average mass380.415 Da
  • Monoisotopic mass380.164856 Da
  • ChemSpider ID12208839

More details:

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

4(3H)-Pyrimidinone, 6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
4-pyrimidinol, 6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-
6-(4-Fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-(4-Fluorophényl)-2-[4-(2-méthoxyphényl)-1-pipérazinyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4(3H)-one
6-(4-Fluorphenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4(3H)-pyrimidinone
6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-4-one
6-(4-FLUOROPHENYL)-2-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-3H-PYRIMIDIN-4-ONE
6-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 105.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 5.48
    ACD/KOC (pH 5.5): 74.49
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 25.88
    ACD/KOC (pH 7.4): 352.03
    Polar Surface Area: 57 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 293.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  1.844
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -16.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1068
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5844  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0140
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0252
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 20.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  7.89E+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 = 262.3820 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.351 Min
   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    :  7.889E+004
      Log Koc:  4.897 

 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 = 2.312 (BCF = 205.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+015  hours   (7.699E+013 days)
    Half-Life from Model Lake : 2.016E+016  hours   (8.399E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       8.38e-008       0.91         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr

    Click to predict properties on the Chemicalize site


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