ChemSpider 2D Image | MFCD00228721 | C19H14N2O2

MFCD00228721

  • Molecular FormulaC19H14N2O2
  • Average mass302.327 Da
  • Monoisotopic mass302.105530 Da
  • ChemSpider ID3306082

More details:






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

1H-Pyrrolo[3,4-c]quinoline-1,3(2H)-dione, 4-methyl-2-(phenylmethyl)- [ACD/Index Name]
2-benzyl-4-methyl-1H,2H,3H-pyrrolo[3,4-c]quinoline-1,3-dione
2-Benzyl-4-methyl-1H-pyrrolo[3,4-c]chinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Benzyl-4-méthyl-1H-pyrrolo[3,4-c]quinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Benzyl-4-methyl-1H-pyrrolo[3,4-c]quinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-BENZYL-4-METHYL-PYRROLO(3,4-C)QUINOLINE-1,3-DIONE
91680-07-8 [RN]
MFCD00228721
2-benzyl-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
2-Benzyl-4-methyl-pyrrolo[3,4-c]quinoline-1,3-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 504.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.9±28.7 °C
    Index of Refraction: 1.708
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.69
    ACD/KOC (pH 5.5): 997.12
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.99
    ACD/KOC (pH 7.4): 999.95
    Polar Surface Area: 50 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 224.5±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) =  3.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  543.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
        Subcooled liquid VP: 2.08E-009 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):  5.41
           log Kow used: 3.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.1193 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.56E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.824E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.91  (KowWin est)
      Log Kaw used:  -10.980  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.890
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7864
       Biowin2 (Non-Linear Model)     :   0.7487
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4782  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3479  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1276
       Biowin6 (MITI Non-Linear Model):   0.0071
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1837
     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):  2.77E-007 Pa (2.08E-009 mm Hg)
      Log Koa (Koawin est  ): 14.890
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.8 
           Octanol/air (Koa) model:  191 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.7840 E-12 cm3/molecule-sec
          Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.038 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.086E+004
          Log Koc:  4.036 
    
     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 = 2.314 (BCF = 205.8)
           log Kow used: 3.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.977E+009  hours   (1.657E+008 days)
        Half-Life from Model Lake : 4.338E+010  hours   (1.808E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.13  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    25.84  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       0.00121         8.08         1000       
       Water     11.1            900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  2.12            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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