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

More details:






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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