ChemSpider 2D Image | 5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C6H8N2O3

5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC6H8N2O3
  • Average mass156.139 Da
  • Monoisotopic mass156.053497 Da
  • ChemSpider ID81718

More details:






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

5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
135041
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dimethyl- [ACD/Index Name]
24448-94-0 [RN]
246-265-8 [EINECS]
25801SQA9H
5,5-Diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5,5-dimethylbarbituric acid
5,5-Dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
More...

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

39566_FLUKA [DBID]
NSC120194 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.464
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.09
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.60
Polar Surface Area: 75 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 126.4±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) =  -0.38
    Log Kow (Exper. database match) =  -0.44
       Exper. Ref:  Prankerd,RJ & McKeown,RH (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-010  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  1.693e+005
       log Kow used: -0.44 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3457e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.999E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (exp database)
  Log Kaw used:  -11.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4893
   Biowin2 (Non-Linear Model)     :   0.2826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.1759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 10.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.46 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0608 E-12 cm3/molecule-sec
      Half-Life =     3.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (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: -0.44 (expkow database)

 Volatilization from Water:
    Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.569E+009  hours   (1.487E+008 days)
    Half-Life from Model Lake : 3.893E+010  hours   (1.622E+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       5.43e-005       83.9         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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