ChemSpider 2D Image | 10-Methylpyrimido[4,5-b]quinoline-2,4,8(1H,3H,10H)-trione | C12H9N3O3

10-Methylpyrimido[4,5-b]quinoline-2,4,8(1H,3H,10H)-trione

  • Molecular FormulaC12H9N3O3
  • Average mass243.218 Da
  • Monoisotopic mass243.064392 Da
  • ChemSpider ID90970

More details:

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

10-Methylpyrimido[4,5-b]chinolin-2,4,8(1H,3H,10H)-trion [German] [ACD/IUPAC Name]
10-Méthylpyrimido[4,5-b]quinoléine-2,4,8(1H,3H,10H)-trione [French] [ACD/IUPAC Name]
10-Methylpyrimido[4,5-b]quinoline-2,4,8(1H,3H,10H)-trione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-2,4,8(1H,3H,10H)-trione, 10-methyl- [ACD/Index Name]
10-METHYL-1H,2H,3H,4H,8H,10H-PYRIMIDO[4,5-B]QUINOLINE-2,4,8-TRIONE
10-METHYL-1H,3H-PYRIMIDO[4,5-B]QUINOLINE-2,4,8-TRIONE
73077-68-6 [RN]
75881-15-1 [RN]
8-hydroxy-10-methyl-5-deazaisoalloxazine
Pyrimido(4,5-b)quinoline-2,4(3H,10H)-dione, 8-hydroxy-10-methyl-

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

NSC 345664 [DBID]
NSC345664 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 61.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.42
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.24
Polar Surface Area: 79 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 156.3±5.0 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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-011  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  1479
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14807 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4333
   Biowin2 (Non-Linear Model)     :   0.0423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0466
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0043
 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):  1.16E-006 Pa (8.68E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3968 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.187E+010  hours   (2.578E+009 days)
    Half-Life from Model Lake :  6.75E+011  hours   (2.812E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.09e-005       1.73         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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