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Search term: 6713-54-8 (Found by approved synonym)
ChemSpider 2D Image | Homouric Acid | C6H4N4O4

Homouric Acid

  • Molecular FormulaC6H4N4O4
  • Average mass196.120 Da
  • Monoisotopic mass196.023254 Da
  • ChemSpider ID73268

More details:

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

1,5-Dihydropyrimido[5,4-d]pyrimidin-2,4,6,8(3H,7H)-tetron [German] [ACD/IUPAC Name]
1,5-Dihydropyrimido[5,4-d]pyrimidine-2,4,6,8(3H,7H)-tetrone [ACD/IUPAC Name]
1,5-Dihydropyrimido[5,4-d]pyrimidine-2,4,6,8(3H,7H)-tétrone [French] [ACD/IUPAC Name]
2,4,6,8-Tetrahydroxypyrimido[5,4-d]pyrimidine
229-766-6 [EINECS]
6713-54-8 [RN]
Homouric Acid
Oxyhomouric Acid
Pyrimido[5,4-d]pyrimidine-2,4,6,8(3H,7H)-tetrone, 1,5-dihydro- [ACD/Index Name]
pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrol [ACD/Index Name] [ACD/IUPAC Name]
More...

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

AIDS022244 [DBID]
AIDS-022244 [DBID]
CCRIS 4693 [DBID]
NSC20089 [DBID]
NSC338188 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 932.7±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 140.3±3.0 kJ/mol
    Flash Point: 517.9±37.1 °C
    Index of Refraction: 1.964
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -2.92
    ACD/LogD (pH 5.5): -6.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 132 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 221.3±3.0 dyne/cm
    Molar Volume: 90.2±3.0 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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.09E-011 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):  3369
       log Kow used: -0.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.686 mg/L (17 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16214 mg/L
    Wat Sol (Exper. database match) =  0.69
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -17.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6542
   Biowin2 (Non-Linear Model)     :   0.5557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  8.12E-009 Pa (6.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  1.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8510 E-12 cm3/molecule-sec
      Half-Life =     1.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.501 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): 1 (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: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+016  hours   (1.116E+015 days)
    Half-Life from Model Lake : 2.923E+017  hours   (1.218E+016 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       1.88e-008       24.5         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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