ChemSpider 2D Image | 1,9-Dimethyluric acid | C7H8N4O3

1,9-Dimethyluric acid

  • Molecular FormulaC7H8N4O3
  • Average mass196.163 Da
  • Monoisotopic mass196.059647 Da
  • ChemSpider ID97753

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

1,9-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione
1,9-Dimethyl-2,6,8-trihydroxypurine
1,9-Dimethyl-7,9-dihydro-1H-purin-2,6,8(3H)-trion [German] [ACD/IUPAC Name]
1,9-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione [ACD/IUPAC Name]
1,9-Diméthyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione [French] [ACD/IUPAC Name]
1,9-Dimethyluric acid
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,9-dimethyl- [ACD/Index Name]
2,8-Dihydroxy-1,9-dimethyl-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2,8-Dihydroxy-1,9-dimethyl-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2,8-Dihydroxy-1,9-diméthyl-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

40408_FLUKA [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 566.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 296.1±32.9 °C
Index of Refraction: 1.780
Molar Refractivity: 45.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.88
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.50
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 91 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 77.7±7.0 dyne/cm
Molar Volume: 109.4±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) =  -1.04
    Log Kow (Exper. database match) =  -0.22
       Exper. Ref:  Gaspari,F & Bonati,M (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  3455
       log Kow used: -0.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  710 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.568e+005 mg/L
    Wat Sol (Exper. database match) =  710.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-013 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)         :   0.6542
   Biowin2 (Non-Linear Model)     :   0.5556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7657  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4312 E-12 cm3/molecule-sec
      Half-Life =     0.796 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.22 (expkow database)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.612E+009  hours   (2.755E+008 days)
    Half-Life from Model Lake : 7.213E+010  hours   (3.006E+009 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       3.17e-005       17           1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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