ChemSpider 2D Image | 2-[(E)-2-Phenylvinyl]-4(1H)-quinazolinone | C16H12N2O

2-[(E)-2-Phenylvinyl]-4(1H)-quinazolinone

  • Molecular FormulaC16H12N2O
  • Average mass248.279 Da
  • Monoisotopic mass248.094955 Da
  • ChemSpider ID4493546
  • Double-bond stereo - Double-bond stereo


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

2-[(E)-2-Phenylvinyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(E)-2-Phenylvinyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(E)-2-Phénylvinyl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(E)-2-Phenylvinyl]quinazolin-4(3H)-one
4(1H)-Quinazolinone, 2-[(E)-2-phenylethenyl]- [ACD/Index Name]
2-((1E)-2-phenylvinyl)-3-hydroquinazolin-4-one
2-(2-phenylvinyl)-4(3H)-quinazolinone
2-[(E)-2-phenylethenyl]-1H-quinazolin-4-one
2-[(E)-2-PHENYLETHENYL]-3H-QUINAZOLIN-4-ONE
2-[(E)-2-phenylethenyl]quinazolin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS072696 [DBID]
AIDS-072696 [DBID]
BAS 00604862 [DBID]
ZINC03877855 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 434.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.8±26.8 °C
    Index of Refraction: 1.634
    Molar Refractivity: 75.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.48
    ACD/KOC (pH 5.5): 1174.41
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.57
    ACD/KOC (pH 7.4): 1175.14
    Polar Surface Area: 41 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 211.4±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) =  3.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  497.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.25E-010  (Modified Grain method)
        Subcooled liquid VP: 3.13E-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):  16.35
           log Kow used: 3.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31.33 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.15E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.494E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.71  (KowWin est)
      Log Kaw used:  -9.056  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.766
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5237
       Biowin2 (Non-Linear Model)     :   0.3487
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5376  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0979
       Biowin6 (MITI Non-Linear Model):   0.0087
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2295
     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):  4.17E-006 Pa (3.13E-008 mm Hg)
      Log Koa (Koawin est  ): 12.766
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.719 
           Octanol/air (Koa) model:  1.43 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.963 
           Mackay model           :  0.983 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  97.1198 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 104.7198 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.322 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.226 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.801E+004
          Log Koc:  4.681 
    
     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 = 2.158 (BCF = 143.9)
           log Kow used: 3.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.291E+007  hours   (1.788E+006 days)
        Half-Life from Model Lake : 4.681E+008  hours   (1.95E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.76  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.53  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       0.00597         2.4          1000       
       Water     11.7            900          1000       
       Soil      86.9            1.8e+003     1000       
       Sediment  1.39            8.1e+003     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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