ChemSpider 2D Image | 3-{2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone | C22H24N4O2

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

  • Molecular FormulaC22H24N4O2
  • Average mass376.452 Da
  • Monoisotopic mass376.189911 Da
  • ChemSpider ID4087133

More details:

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

3-{2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-{2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-{2-[4-(2,3-Diméthylphényl)-1-pipérazinyl]-2-oxoéthyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
3-{2-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-3H-quinazolin-4-one
3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}quinazolin-4(3H)-one
3-{2-[4-(2,3-dimethylphenyl)piperazinyl]-2-oxoethyl}-3-hydroquinazolin-4-one
879569-02-5 [RN]

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

ZINC05266766 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 623.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.6±34.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 110.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.20
    ACD/KOC (pH 5.5): 588.70
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.73
    ACD/KOC (pH 7.4): 594.65
    Polar Surface Area: 56 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 302.4±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-012  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  44.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.613E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.8783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8543  (months      )
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0418
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2007
 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):  9.57E-008 Pa (7.18E-010 mm Hg)
  Log Koa (Koawin est  ): 14.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.3 
       Octanol/air (Koa) model:  81.5 
   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 = 271.8864 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.325 Min
   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    :  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 = 1.086 (BCF = 12.19)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.377E+010  hours   (3.074E+009 days)
    Half-Life from Model Lake : 8.047E+011  hours   (3.353E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000189        0.944        1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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