ChemSpider 2D Image | 5,5'-{[2-(Allyloxy)-3-methoxyphenyl]methylene}bis(1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione) | C23H26N4O8

5,5'-{[2-(Allyloxy)-3-methoxyphenyl]methylene}bis(1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione)

  • Molecular FormulaC23H26N4O8
  • Average mass486.474 Da
  • Monoisotopic mass486.175049 Da
  • ChemSpider ID2721394

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-[[3-methoxy-2-(2-propen-1-yloxy)phenyl]methylene]bis[1,3-dimethyl- [ACD/Index Name]
5,5'-{[2-(Allyloxy)-3-methoxyphenyl]methylen}bis(1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion) [German] [ACD/IUPAC Name]
5,5'-{[2-(Allyloxy)-3-methoxyphenyl]methylene}bis(1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione) [ACD/IUPAC Name]
5,5'-{[2-(Allyloxy)-3-méthoxyphényl]méthylène}bis(1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione) [French] [ACD/IUPAC Name]
400085-37-2 [RN]
5-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-(3-methoxy-2-prop-2-enoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)[3-methoxy-2-(prop-2-en-1-yloxy)phenyl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-[[2-(allyloxy)-3-methoxyphenyl](1,3-dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)methyl]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
MFCD00202875 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.2±34.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -1.18
    ACD/LogD (pH 5.5): -1.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 363.8±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) =  0.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  843.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.98E-021  (Modified Grain method)
        Subcooled liquid VP: 2.04E-017 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):  343.4
           log Kow used: 0.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.8156 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.76E-030  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.419E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.48  (KowWin est)
      Log Kaw used:  -28.143  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  28.623
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8344
       Biowin2 (Non-Linear Model)     :   0.7639
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9330  (months      )
       Biowin4 (Primary Survey Model) :   3.2316  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2349
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3109
     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):  2.72E-015 Pa (2.04E-017 mm Hg)
      Log Koa (Koawin est  ): 28.623
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.1E+009 
           Octanol/air (Koa) model:  1.03E+016 
       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 = 115.3799 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.112 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       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    :  1.381E+004
          Log Koc:  4.140 
    
     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:  1.76E-030 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.337E+026  hours   (3.057E+025 days)
        Half-Life from Model Lake : 8.004E+027  hours   (3.335E+026 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       2.76e-012       2.03         1000       
       Water     47.4            1.44e+003    1000       
       Soil      52.5            2.88e+003    1000       
       Sediment  0.0949          1.3e+004     0          
         Persistence Time: 1.21e+003 hr
    
    
    
    
                        

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