ChemSpider 2D Image | 3-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone | C21H22N4O3

3-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID5886856

More details:

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

3-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-{2-[4-(4-Méthoxyphényl)-1-pipérazinyl]-2-oxoéthyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-3H-quinazolin-4-one
3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}quinazolin-4(3H)-one
3-{2-[4-(4-methoxyphenyl)piperazinyl]-2-oxoethyl}-3-hydroquinazolin-4-one
903861-13-2 [RN]
NGZOFXRZOLDAHU-UHFFFAOYSA-N

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

ZINC05228957 [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: 634.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.3±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 107.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.31
    ACD/KOC (pH 5.5): 114.32
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.40
    ACD/KOC (pH 7.4): 116.43
    Polar Surface Area: 65 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 293.7±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-012  (Modified Grain method)
    Subcooled liquid VP: 6.99E-010 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):  319.1
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.915E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -13.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9143
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9415  (months      )
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1569
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4541
 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):  9.32E-008 Pa (6.99E-010 mm Hg)
  Log Koa (Koawin est  ): 14.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3339 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  5081
      Log Koc:  3.706 

 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 = 0.305 (BCF = 2.02)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+012  hours   (6.344E+010 days)
    Half-Life from Model Lake : 1.661E+013  hours   (6.921E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.5e-005        1.28         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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