ChemSpider 2D Image | 5-Acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione | C8H10O5

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

  • Molecular FormulaC8H10O5
  • Average mass186.162 Da
  • Monoisotopic mass186.052826 Da
  • ChemSpider ID2044156

More details:

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

1,3-Dioxane-4,6-dione, 5-acetyl-2,2-dimethyl- [ACD/Index Name]
5-Acetyl-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-Acetyl-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-Acétyl-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
72324-39-1 [RN]
[72324-39-1] [RN]
1,3-Dioxane-4,6-dione,5-acetyl-2,2-dimethyl-
5-(1-Hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxane
85920-63-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02580687 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 417.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 192.5±28.8 °C
    Index of Refraction: 1.448
    Molar Refractivity: 40.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.19
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.77
    ACD/LogD (pH 7.4): -0.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.48
    Polar Surface Area: 70 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 151.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  39.61
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5251e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8302
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0448
   Biowin6 (MITI Non-Linear Model):   0.9610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2544
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 11.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5764 E-12 cm3/molecule-sec
      Half-Life =    18.557 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 2.107 (BCF = 127.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.871E+006  hours   (2.03E+005 days)
    Half-Life from Model Lake : 5.314E+007  hours   (2.214E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00286         445          1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.948           3.24e+003    0          
     Persistence Time: 787 hr

    Click to predict properties on the Chemicalize site


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