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]
15795-51-4 [RN]
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] [RN]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-[(4-methylphenyl)methylene]-
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, version: 14.00

    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


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