ChemSpider 2D Image | 3-(4-ethoxyphenyl)-2-(furan-2-yl)quinazolin-4-one | C20H16N2O3

3-(4-ethoxyphenyl)-2-(furan-2-yl)quinazolin-4-one

  • Molecular FormulaC20H16N2O3
  • Average mass332.353 Da
  • Monoisotopic mass332.116089 Da
  • ChemSpider ID724455

More details:

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

3-(4-Ethoxyphenyl)-2-(2-furyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-2-(2-furyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Éthoxyphényl)-2-(2-furyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-2-(2-furyl)quinazolin-4(3H)-one
3-(4-ethoxyphenyl)-2-(furan-2-yl)-3,4-dihydroquinazolin-4-one
3-(4-ethoxyphenyl)-2-(furan-2-yl)quinazolin-4(3H)-one
3-(4-ethoxyphenyl)-2-(furan-2-yl)quinazolin-4-one
3-(4-Ethoxy-phenyl)-2-furan-2-yl-3H-quinazolin-4-one
4(3H)-Quinazolinone, 3-(4-ethoxyphenyl)-2-(2-furanyl)- [ACD/Index Name]
62820-51-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01817065 [DBID]
ZINC00351483 [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: 516.5±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±31.8 °C
    Index of Refraction: 1.635
    Molar Refractivity: 95.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.94
    ACD/KOC (pH 5.5): 1298.10
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 156.96
    ACD/KOC (pH 7.4): 1298.23
    Polar Surface Area: 55 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 265.3±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-010  (Modified Grain method)
    Subcooled liquid VP: 4.74E-008 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):  0.4773
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.948E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9314
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6571
 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):  6.32E-006 Pa (4.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7682 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.547E+004
      Log Koc:  4.406 

 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 = 3.104 (BCF = 1271)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.97E+007  hours   (3.737E+006 days)
    Half-Life from Model Lake : 9.785E+008  hours   (4.077E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00192         2.38         1000       
   Water     8.51            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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