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

3-{(2S)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-1-oxo-2-propanyl}-4(3H)-quinazolinone

  • Molecular FormulaC21H21FN4O2
  • Average mass380.415 Da
  • Monoisotopic mass380.164856 Da
  • ChemSpider ID5947584

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{(2S)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-1-oxo-2-propanyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-{(2S)-1-[4-(4-Fluorophényl)-1-pipérazinyl]-1-oxo-2-propanyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-{(2S)-1-[4-(4-Fluorphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[(1S)-2-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-2-oxoethyl]- [ACD/Index Name]
1173670-54-6 [RN]
3-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one
3-{(1S)-2-[4-(4-fluorophenyl)piperazinyl]-1-methyl-2-oxoethyl}-3-hydroquinazolin-4-one
3-{(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl}quinazolin-4(3H)-one
3-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-1-methyl-2-oxo-ethyl}-3H-quinazolin-4-one

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

ZINC05321750 [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: 604.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.3±34.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 105.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.02
    ACD/KOC (pH 5.5): 241.80
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.08
    ACD/KOC (pH 7.4): 242.77
    Polar Surface Area: 56 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 290.1±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  107.9
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1172.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.936
      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)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8240
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 13.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  21.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8247 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951E+004
      Log Koc:  4.290 

 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 = 0.719 (BCF = 5.235)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.826E+010  hours   (2.428E+009 days)
    Half-Life from Model Lake : 6.356E+011  hours   (2.648E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.47e-005       2.04         1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

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