ChemSpider 2D Image | 3-{(2S)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-1-oxo-2-propanyl}-2,4(1H,3H)-quinazolinedione | C21H21FN4O3

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

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID6333218

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,4(1H,3H)-Quinazolinedione, 3-[(1S)-2-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-2-oxoethyl]- [ACD/Index Name]
3-{(2S)-1-[4-(4-Fluorophenyl)-1-piperazinyl]-1-oxo-2-propanyl}-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-{(2S)-1-[4-(4-Fluorophényl)-1-pipérazinyl]-1-oxo-2-propanyl}-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
3-{(2S)-1-[4-(4-Fluorphenyl)-1-piperazinyl]-1-oxo-2-propanyl}-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
4(3H)-quinazolinone, 3-[(1S)-2-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-2-oxoethyl]-2-hydroxy-
1173686-40-2 [RN]
3-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-quinazoline-2,4-dione
3-{(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl}-2-hydroxyquinazolin-4(3H)-one
3-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-1-methyl-2-oxo-ethyl}-2-hydroxy-3H-quinazolin-4-one

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

ZINC06660117 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.613
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.69
    ACD/KOC (pH 5.5): 585.60
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.89
    ACD/KOC (pH 7.4): 587.84
    Polar Surface Area: 73 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 295.1±3.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  15.52
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -16.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3137
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2956
 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):  2.27E-009 Pa (1.7E-011 mm Hg)
  Log Koa (Koawin est  ): 18.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  1.7E+006 
   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 = 141.6384 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5137
      Log Koc:  3.711 

 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 = 1.389 (BCF = 24.51)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.44E+014  hours   (2.684E+013 days)
    Half-Life from Model Lake : 7.026E+015  hours   (2.927E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       4.43e-007       1.81         1000       
   Water     9.39            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.132           3.89e+004    0          
     Persistence Time: 5.51e+003 hr

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