ChemSpider 2D Image | 2-Oxo-1,2-dihydro-4-pyrimidinolate | C4H3N2O2

2-Oxo-1,2-dihydro-4-pyrimidinolate

  • Molecular FormulaC4H3N2O2
  • Average mass111.079 Da
  • Monoisotopic mass111.020004 Da
  • ChemSpider ID21230409
  • Charge - Charge


More details:






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

2,4(1H,3H)-Pyrimidinedione, ion(1-) [ACD/Index Name]
2-Oxo-1,2-dihydro-4-pyrimidinolat [German] [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-4-pyrimidinolate [ACD/IUPAC Name]
2-Oxo-1,2-dihydro-4-pyrimidinolate [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 440.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 220.2±26.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.55
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)
    Subcooled liquid VP: 0.00627 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):  4.167e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6866e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.159E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -11.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9258
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0642  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5236
   Biowin6 (MITI Non-Linear Model):   0.6241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8067
 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):  0.836 Pa (0.00627 mm Hg)
  Log Koa (Koawin est  ): 12.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-006 
       Octanol/air (Koa) model:  0.574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4736 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+010  hours   (8.173E+008 days)
    Half-Life from Model Lake :  2.14E+011  hours   (8.916E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.32e-007       3.8          1000       
   Water     37.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr




                    

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