ChemSpider 2D Image | Ethyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzoate | C24H20N2O5

Ethyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzoate

  • Molecular FormulaC24H20N2O5
  • Average mass416.426 Da
  • Monoisotopic mass416.137207 Da
  • ChemSpider ID2549447

More details:

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

4-[2-(1,3-Benzodioxol-5-yl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(1,3-benzodioxol-5-yl)-1,4-dihydro-4-oxo-3(2H)-quinazolinyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzoate [ACD/IUPAC Name]
Ethyl-4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,4-dihydro-3(2H)-chinazolinyl]benzoat [German] [ACD/IUPAC Name]
312504-46-4 [RN]
ethyl 4-(2-(1,3-benzodioxol-5-yl)-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzoate
ethyl 4-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-4-oxo-1,2,3-trihydroquinazolin-3-yl)benzoate
ethyl 4-(2-(benzo[d][1,3]dioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3(4H)-yl)benzoate
ETHYL 4-[2-(1,3-BENZODIOXOL-5-YL)-4-OXO-1,2-DIHYDROQUINAZOLIN-3-YL]BENZOATE
ethyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,4-dihydroquinazolin-3(2H)-yl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1913/0080414 [DBID]
AG-205/12230108 [DBID]
EU-0018448 [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: 633.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.9±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 442.10
    ACD/KOC (pH 5.5): 2724.37
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 442.10
    ACD/KOC (pH 7.4): 2724.39
    Polar Surface Area: 77 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 313.8±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  2.137
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9637
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1137  (months      )
   Biowin4 (Primary Survey Model) :   3.7272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6720
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 16.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  1.39E+004 
   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 = 164.8527 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 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    :  7236
      Log Koc:  3.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.054 (BCF = 113.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.285E+011  hours   (3.036E+010 days)
    Half-Life from Model Lake : 7.948E+012  hours   (3.311E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       9.13e-005       1.56         1000       
   Water     9.07            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.956           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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