ChemSpider 2D Image | 2-Furan-2-yl-3-o-tolyl-3H-quinazolin-4-one | C19H14N2O2

2-Furan-2-yl-3-o-tolyl-3H-quinazolin-4-one

  • Molecular FormulaC19H14N2O2
  • Average mass302.327 Da
  • Monoisotopic mass302.105530 Da
  • ChemSpider ID689651

More details:






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

2-(2-Furyl)-3-(2-methylphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(2-Furyl)-3-(2-methylphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(2-Furyl)-3-(2-méthylphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(2-Furyl)-3-(2-methylphenyl)quinazolin-4(3H)-one
2-(Furan-2-yl)-3-(o-tolyl)quinazolin-4(3H)-one
2-Furan-2-yl-3-o-tolyl-3H-quinazolin-4-one
4(3H)-Quinazolinone, 2-(2-furanyl)-3-(2-methylphenyl)- [ACD/Index Name]
62820-52-4 [RN]
2-(2-furyl)-3-(2-methylphenyl)-3-hydroquinazolin-4-one
2-(furan-2-yl)-3-(2-methylphenyl)quinazolin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01817059 [DBID]
MLS000121172 [DBID]
SMR000118531 [DBID]
ZINC00287768 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 468.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.4±29.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 89.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.61
    ACD/KOC (pH 5.5): 1530.87
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.62
    ACD/KOC (pH 7.4): 1530.96
    Polar Surface Area: 46 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 242.8±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) =  4.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  466.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  197.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.86E-009  (Modified Grain method)
        Subcooled liquid VP: 1.86E-007 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):  0.7539
           log Kow used: 4.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.94629 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.67E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.509E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.92  (KowWin est)
      Log Kaw used:  -8.166  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.086
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8684
       Biowin2 (Non-Linear Model)     :   0.8791
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0712
       Biowin6 (MITI Non-Linear Model):   0.0244
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1533
     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):  2.48E-005 Pa (1.86E-007 mm Hg)
      Log Koa (Koawin est  ): 13.086
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.121 
           Octanol/air (Koa) model:  2.99 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.814 
           Mackay model           :  0.906 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 105.7025 E-12 cm3/molecule-sec
          Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.214 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.207E+004
          Log Koc:  4.506 
    
     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 = 3.085 (BCF = 1217)
           log Kow used: 4.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.096E+006  hours   (2.54E+005 days)
        Half-Life from Model Lake :  6.65E+007  hours   (2.771E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              75.01  percent
        Total biodegradation:        0.66  percent
        Total sludge adsorption:    74.35  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       0.00683         2.43         1000       
       Water     8.84            900          1000       
       Soil      74.2            1.8e+003     1000       
       Sediment  17              8.1e+003     0          
         Persistence Time: 2.08e+003 hr
    
    
    
    
                        

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