ChemSpider 2D Image | Methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate | C10H14O6

Methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate

  • Molecular FormulaC10H14O6
  • Average mass230.215 Da
  • Monoisotopic mass230.079041 Da
  • ChemSpider ID9508636

More details:

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

1,3-Dioxane-5-propanoic acid, 2,2-dimethyl-4,6-dioxo-, methyl ester [ACD/Index Name]
3-(2,2-Diméthyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate [ACD/IUPAC Name]
Methyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoat [German] [ACD/IUPAC Name]
62054-77-7 [RN]
MFCD07434846

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 408.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 184.9±24.6 °C
    Index of Refraction: 1.445
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.89
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.07
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.07
    Polar Surface Area: 79 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 194.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-006  (Modified Grain method)
    Subcooled liquid VP: 2.82E-005 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):  1.026
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5255.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9766
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8989  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0490  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2386
   Biowin6 (MITI Non-Linear Model):   0.9879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8701
 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):  0.00376 Pa (2.82E-005 mm Hg)
  Log Koa (Koawin est  ): 12.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000798 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.028 
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5507 E-12 cm3/molecule-sec
      Half-Life =     4.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.42
      Log Koc:  1.916 

 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 = 3.331 (BCF = 2144)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.625E+005  hours   (3.594E+004 days)
    Half-Life from Model Lake : 9.409E+006  hours   (3.92E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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          101          1000       
   Water     11.2            360          1000       
   Soil      67.5            720          1000       
   Sediment  21.2            3.24e+003    0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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