ChemSpider 2D Image | 3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-3-oxopropyl}-4(3H)-quinazolinone | C21H21FN4O2

3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-3-oxopropyl}-4(3H)-quinazolinone

  • Molecular FormulaC21H21FN4O2
  • Average mass380.415 Da
  • Monoisotopic mass380.164856 Da
  • ChemSpider ID4088073

More details:

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

3-{3-[4-(4-Fluorophenyl)-1-piperazinyl]-3-oxopropyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-{3-[4-(4-Fluorophényl)-1-pipérazinyl]-3-oxopropyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-{3-[4-(4-Fluorphenyl)-1-piperazinyl]-3-oxopropyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[3-[4-(4-fluorophenyl)-1-piperazinyl]-3-oxopropyl]- [ACD/Index Name]
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
3-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-3-oxo-propyl}-3H-quinazolin-4-one
3-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}quinazolin-4(3H)-one
3-{3-[4-(4-fluorophenyl)piperazinyl]-3-oxopropyl}-3-hydroquinazolin-4-one
900891-11-4 [RN]

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

ZINC05269000 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 620.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.8±34.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.06
    ACD/KOC (pH 5.5): 206.48
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.13
    ACD/KOC (pH 7.4): 207.64
    Polar Surface Area: 56 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 291.0±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  93.38
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  699.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -13.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0285
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0221
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5266
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1251 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.132E+004
      Log Koc:  4.329 

 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 = 0.776 (BCF = 5.964)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+012  hours   (4.845E+010 days)
    Half-Life from Model Lake : 1.269E+013  hours   (5.286E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.95e-006       1.9          1000       
   Water     25.6            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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