ChemSpider 2D Image | 4-(3-Hydroxy-4-oxo-3,4-dihydro-2-quinazolinyl)benzonitrile | C15H9N3O2

4-(3-Hydroxy-4-oxo-3,4-dihydro-2-quinazolinyl)benzonitrile

  • Molecular FormulaC15H9N3O2
  • Average mass263.251 Da
  • Monoisotopic mass263.069489 Da
  • ChemSpider ID1228066

More details:






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

4-(3-Hydroxy-4-oxo-3,4-dihydro-2-chinazolinyl)benzonitril [German] [ACD/IUPAC Name]
4-(3-Hydroxy-4-oxo-3,4-dihydro-2-quinazolinyl)benzonitrile [ACD/IUPAC Name]
4-(3-Hydroxy-4-oxo-3,4-dihydro-2-quinazolinyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(3,4-dihydro-3-hydroxy-4-oxo-2-quinazolinyl)- [ACD/Index Name]
4-(3-hydroxy-4-oxo-3,4-dihydro-2-quinazolinyl)benzenecarbonitrile
4-(3-hydroxy-4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile
477864-74-7 [RN]
MFCD00975312 [MDL number]

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

ZINC01401794 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 265.5±30.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 74.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.47
    ACD/KOC (pH 5.5): 173.66
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 5.97
    ACD/KOC (pH 7.4): 109.52
    Polar Surface Area: 77 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 195.4±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) =  1.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.28E-012  (Modified Grain method)
        Subcooled liquid VP: 3.73E-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):  427.3
           log Kow used: 1.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  172 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.71E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.470E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.64  (KowWin est)
      Log Kaw used:  -13.632  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.272
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9292
       Biowin2 (Non-Linear Model)     :   0.9804
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5350  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0663
       Biowin6 (MITI Non-Linear Model):   0.0202
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0726
     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):  4.97E-008 Pa (3.73E-010 mm Hg)
      Log Koa (Koawin est  ): 15.272
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  60.3 
           Octanol/air (Koa) model:  459 
       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 =  16.8774 E-12 cm3/molecule-sec
          Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.605 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    :  5445
          Log Koc:  3.736 
    
     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 = 0.566 (BCF = 3.682)
           log Kow used: 1.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.664E+012  hours   (6.932E+010 days)
        Half-Life from Model Lake : 1.815E+013  hours   (7.562E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.02  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.93  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       2.04e-005       15.2         1000       
       Water     30.1            900          1000       
       Soil      69.8            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

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