ChemSpider 2D Image | 2,2-Dimethyl-5-(4-methylbenzylidene)-1,3-dioxane-4,6-dione | C14H14O4

2,2-Dimethyl-5-(4-methylbenzylidene)-1,3-dioxane-4,6-dione

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID2849128

More details:






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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[(4-methylphenyl)methylene]- [ACD/Index Name]
2,2-Dimethyl-5-(4-methylbenzyliden)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2,2-Dimethyl-5-(4-methylbenzylidene)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-Diméthyl-5-(4-méthylbenzylidène)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
[15795-51-4]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-[(4-methylphenyl)methylene]-
15795-51-4 [RN]
2,2-Dimethyl-5-(4-methylphenyl)methyl ene-1,3-dioxane-4,6-dione
2,2-Dimethyl-5-(4-methylphenyl)methylene-1,3-dioxane-4,6-dione
2,2-dimethyl-5-[(4-methylphenyl)methylene]-1,3-dioxane-4,6-dione
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 481.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 254.8±27.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.93
    ACD/KOC (pH 5.5): 306.92
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.93
    ACD/KOC (pH 7.4): 306.92
    Polar Surface Area: 53 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 204.0±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) =  7.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  417.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
        Subcooled liquid VP: 3.07E-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):  0.01252
           log Kow used: 7.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  42.082 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.01E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.228E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.37  (KowWin est)
      Log Kaw used:  -6.785  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.155
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8494
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6484  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7284  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8159
       Biowin6 (MITI Non-Linear Model):   0.8267
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1406
     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):  0.000409 Pa (3.07E-006 mm Hg)
      Log Koa (Koawin est  ): 14.155
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00733 
           Octanol/air (Koa) model:  35.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.209 
           Mackay model           :  0.37 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.9014 E-12 cm3/molecule-sec
          Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.072 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  286.5
          Log Koc:  2.457 
    
     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 = 4.298 (BCF = 1.988e+004)
           log Kow used: 7.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.291E+005  hours   (9547 days)
        Half-Life from Model Lake :   2.5E+006  hours   (1.042E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.95  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.18  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       0.0148          7.23         1000       
       Water     1.72            900          1000       
       Soil      38.8            1.8e+003     1000       
       Sediment  59.5            8.1e+003     0          
         Persistence Time: 3.87e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement