ChemSpider 2D Image | 4,6(1H,5H)-Pyrimidinedione | C4H4N2O2

4,6(1H,5H)-Pyrimidinedione

  • Molecular FormulaC4H4N2O2
  • Average mass112.087 Da
  • Monoisotopic mass112.027275 Da
  • ChemSpider ID2051543

More details:

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

1,4,5,6-TETRAHYDROPYRIMIDINE-4,6-DIONE
25286-58-2 [RN]
4,6(1H,5H)-Pyrimidindion [German] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione [ACD/Index Name] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione [French] [ACD/Index Name] [ACD/IUPAC Name]
4,6(1H,5H)-Pyrimidinedione (7CI,8CI,9CI)
Pyrimidine-4,6(1H,5H)-dione
"4,6(1H,5H)-PYRIMIDINEDIONE"
1193-24-4 [RN]
1H-Pyrimidine-4,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03866326 [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: 1.649
    Molar Refractivity: 26.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.49
    ACD/LogD (pH 5.5): -1.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.39
    ACD/LogD (pH 7.4): -1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.36
    Polar Surface Area: 59 Å2
    Polarizability: 10.4±0.5 10-24cm3
    Surface Tension: 65.4±7.0 dyne/cm
    Molar Volume: 72.0±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-007  (Modified Grain method)
    Subcooled liquid VP: 7.08E-006 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):  1.046e+005
       log Kow used: -1.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.766E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8915  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5375
   Biowin6 (MITI Non-Linear Model):   0.5702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1876
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000944 Pa (7.08E-006 mm Hg)
  Log Koa (Koawin est  ): 5.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9794 E-12 cm3/molecule-sec
      Half-Life =     0.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.36
      Log Koc:  1.702 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.92E+005  hours   (2.05E+004 days)
    Half-Life from Model Lake : 5.367E+006  hours   (2.236E+005 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       0.0333          18.4         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr

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