ChemSpider 2D Image | 5-Isopropylidene-2,2-dimethyl-1,3-dioxane-4,6-dione | C9H12O4

5-Isopropylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC9H12O4
  • Average mass184.189 Da
  • Monoisotopic mass184.073563 Da
  • ChemSpider ID67763

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(1-methylethylidene)- [ACD/Index Name]
2,2-Dimethyl-5-(1-Methyl Ethylidene)-1,3-Dioxane-4,6-Dione
2,2-dimethyl-5-(1-methylethylidene)-1,3-dioxane-4,6-dione
2,2-dimethyl-5-(propan-2-ylidene)-1,3-dioxane-4,6-dione
218-770-3 [EINECS]
2231-66-5 [RN]
5-Isopropyliden-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-Isopropylidene-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-Isopropylidène-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
[2231-66-5] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 378.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 199.5±24.4 °C
    Index of Refraction: 1.465
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 3.00
    ACD/KOC (pH 5.5): 76.40
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 3.00
    ACD/KOC (pH 7.4): 76.40
    Polar Surface Area: 53 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 161.8±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  0.2901
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3981.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.106E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8243
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8604  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8865  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9209
   Biowin6 (MITI Non-Linear Model):   0.9294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5273
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 11.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.0437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0816 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.115 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.8
      Log Koc:  1.107 

 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 = 4.041 (BCF = 1.098e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3994  hours   (166.4 days)
    Half-Life from Model Lake : 4.369E+004  hours   (1820 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.131           3.09         1000       
   Water     6.5             360          1000       
   Soil      35.3            720          1000       
   Sediment  58.1            3.24e+003    0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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