ChemSpider 2D Image | 10-Methylbenzo[g]pteridine-2,4(3H,10H)-dione | C11H8N4O2

10-Methylbenzo[g]pteridine-2,4(3H,10H)-dione

  • Molecular FormulaC11H8N4O2
  • Average mass228.207 Da
  • Monoisotopic mass228.064728 Da
  • ChemSpider ID714341

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

10-Methylbenzo[g]pteridin-2,4(3H,10H)-dion [German] [ACD/IUPAC Name]
10-Methylbenzo[g]pteridine-2,4(3H,10H)-dione [ACD/IUPAC Name]
10-Méthylbenzo[g]ptéridine-2,4(3H,10H)-dione [French] [ACD/IUPAC Name]
Benzo[g]pteridine-2,4(3H,10H)-dione, 10-methyl- [ACD/Index Name]
10-Methyl-10H-benzo[g]pteridine-2,4-dione
10-methyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
10-methyl-3,10-dihydrobenzo[g]pteridine-2,4-dione
10-methyl-3H-benzo[g]pteridine-2,4-dione
10-methylbenzo[g]pteridine-2,4-dione
10-Methylisoalloxazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4132/0176202 [DBID]
AC-907/25125031 [DBID]
ZINC00331794 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.786
    Molar Refractivity: 60.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.00
    ACD/LogD (pH 7.4): 0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.94
    Polar Surface Area: 74 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 142.8±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) =  0.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  498.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.07E-010  (Modified Grain method)
        Subcooled liquid VP: 2.98E-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):  1.498e+004
           log Kow used: 0.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  272.88 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.31E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.154E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.37  (KowWin est)
      Log Kaw used:  -8.663  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.033
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6389
       Biowin2 (Non-Linear Model)     :   0.4423
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6949  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0665
       Biowin6 (MITI Non-Linear Model):   0.0276
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3748
     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):  3.97E-006 Pa (2.98E-008 mm Hg)
      Log Koa (Koawin est  ): 9.033
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.755 
           Octanol/air (Koa) model:  0.000265 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.965 
           Mackay model           :  0.984 
           Octanol/air (Koa) model:  0.0207 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 163.0329 E-12 cm3/molecule-sec
          Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.787 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1343
          Log Koc:  3.128 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.666E+007  hours   (6.94E+005 days)
        Half-Life from Model Lake : 1.817E+008  hours   (7.571E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0242          1.57         1000       
       Water     46.3            900          1000       
       Soil      53.6            1.8e+003     1000       
       Sediment  0.091           8.1e+003     0          
         Persistence Time: 881 hr
    
    
    
    
                        

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