ChemSpider 2D Image | 2-Methyl-2-propanyl (1,3-dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)acetate | C12H18N2O5

2-Methyl-2-propanyl (1,3-dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)acetate

  • Molecular FormulaC12H18N2O5
  • Average mass270.282 Da
  • Monoisotopic mass270.121582 Da
  • ChemSpider ID1214373

More details:






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

(1,3-Diméthyl-2,4,6-trioxohexahydro-5-pyrimidinyl)acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1,3-dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1,3-dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)acetat [German] [ACD/IUPAC Name]
5-Pyrimidineacetic acid, hexahydro-1,3-dimethyl-2,4,6-trioxo-, 1,1-dimethylethyl ester [ACD/Index Name]
477888-68-9 [RN]
MFCD02102550 [MDL number]
tert-butyl 2-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)acetate
tert-butyl 2-(1,3-dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)acetate
TERT-BUTYL-2-(1,3-DIMETHYL-2,4,6-TRIOXOHEXAHYDRO-5-PYRIMIDINYL)ACETATE

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

ZINC01383639 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 343.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.4±25.7 °C
    Index of Refraction: 1.489
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -1.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 225.2±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) =  0.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  478.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
        Subcooled liquid VP: 9.79E-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):  6891
           log Kow used: 0.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3722.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.14E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.761E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.49  (KowWin est)
      Log Kaw used:  -12.771  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.261
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6091
       Biowin2 (Non-Linear Model)     :   0.8216
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5300  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3833
       Biowin6 (MITI Non-Linear Model):   0.1156
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3413
     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):  1.31E-005 Pa (9.79E-008 mm Hg)
      Log Koa (Koawin est  ): 13.261
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.23 
           Octanol/air (Koa) model:  4.48 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.892 
           Mackay model           :  0.948 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.0885 E-12 cm3/molecule-sec
          Half-Life =     1.757 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.081 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  11.58
          Log Koc:  1.064 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.417  years  
      Kb Half-Life at pH 7:      34.166  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.325E+011  hours   (9.688E+009 days)
        Half-Life from Model Lake : 2.536E+012  hours   (1.057E+011 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       7.4e-007        42.2         1000       
       Water     44.4            900          1000       
       Soil      55.5            1.8e+003     1000       
       Sediment  0.0879          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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