ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone | C21H16N2O3

2-(1,3-Benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC21H16N2O3
  • Average mass344.363 Da
  • Monoisotopic mass344.116089 Da
  • ChemSpider ID2940753

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

2-(1,3-Benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-3-phenyl-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-3-phényl-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(1,3-benzodioxol-5-yl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-3-phenyl- [ACD/Index Name]
(2S)-2-(1,3-benzodioxol-5-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
2-(1,3-benzodioxol-5-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
2-(2H-benzo[d]1,3-dioxolen-5-yl)-3-phenyl-1,2,3-trihydroquinazolin-4-one
2-Benzo[1,3]dioxol-5-yl-3-phenyl-2,3-dihydro-1H-quinazolin-4-one
311793-45-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1549/0067448 [DBID]
AG-205/37047195 [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: 558.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.8±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.77
    ACD/KOC (pH 5.5): 1630.31
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.77
    ACD/KOC (pH 7.4): 1630.33
    Polar Surface Area: 51 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 259.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  11.24
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9519
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1548  (months      )
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6675
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 14.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  55.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.5938 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8373
      Log Koc:  3.923 

 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 = 1.802 (BCF = 63.45)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.688E+009  hours   (2.37E+008 days)
    Half-Life from Model Lake : 6.206E+010  hours   (2.586E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000252        1.5          1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.451           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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