ChemSpider 2D Image | MFCD00042988 | C7H8N4O3

MFCD00042988

  • Molecular FormulaC7H8N4O3
  • Average mass196.163 Da
  • Monoisotopic mass196.059647 Da
  • ChemSpider ID74994

More details:






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

13087-49-5 [RN]
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-3,7-dimethyl- [ACD/Index Name]
1H-purine-2,6-dione, 3,7-dihydro-8-hydroxy-3,7-dimethyl-
3,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione
3,7-Dimethyl-2,6,8-trihydroxypurine
3,7-Dimethyl-7,9-dihydro-1H-purin-2,6,8(3H)-trion [German] [ACD/IUPAC Name]
3,7-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione [ACD/IUPAC Name]
3,7-Diméthyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione [French] [ACD/IUPAC Name]
3,7-Dimethyluric acid
8-hydroxy-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
More...

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

218966 [DBID]
LR195N9E9A [DBID]
40409_FLUKA [DBID]
c1101 [DBID]
UNII:LR195N9E9A [DBID]
UNII-LR195N9E9A [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: 1.676
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.53
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 120.3±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) =  -1.04
    Log Kow (Exper. database match) =  -1.33
       Exper. Ref:  Gaspari,F & Bonati,M (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  3.064e+004
       log Kow used: -1.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  530 mg/L (20 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) =  530.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (exp database)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.297
      Log Koa (experimental database):  None

 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  4.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 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): 0.983 (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: -1.33 (expkow database)

 Volatilization from Water:
    Henry LC:  5.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+013  hours   (5.922E+011 days)
    Half-Life from Model Lake :  1.55E+014  hours   (6.46E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.15e-008       17           1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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