ChemSpider 2D Image | 4,4-Dimethyl-5-methylene[1,3]dioxolan-2-one | C6H8O3

4,4-Dimethyl-5-methylene[1,3]dioxolan-2-one

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID70551

More details:

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

1,3-Dioxolan-2-one, 4,4-dimethyl-5-methylene- [ACD/Index Name]
224-653-8 [EINECS]
4,4-Dimethyl-5-methylen-1,3-dioxolan-2-on [German] [ACD/IUPAC Name]
4,4-Dimethyl-5-methylene[1,3]dioxolan-2-one
4,4-Dimethyl-5-methylene-1,3-dioxolan-2-one [ACD/IUPAC Name]
4,4-Diméthyl-5-méthylène-1,3-dioxolan-2-one [French] [ACD/IUPAC Name]
4,4-dimethyl-5-methylidene-1,3-dioxolan-2-one
4437-80-3 [RN]
MFCD00276115 [MDL number]
[4437-80-3] [RN]
More...

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

ZERO/000566 [DBID]
ZINC02545640 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 121.1±33.0 °C at 760 mmHg
Vapour Pressure: 14.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 48.6±19.5 °C
Index of Refraction: 1.452
Molar Refractivity: 30.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 72.78
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 72.78
Polar Surface Area: 36 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 30.1±5.0 dyne/cm
Molar Volume: 114.5±5.0 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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000553  (Modified Grain method)
    Subcooled liquid VP: 0.000878 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):  1.463e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28740 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.373E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -0.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.3696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4118
   Biowin6 (MITI Non-Linear Model):   0.3366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1957
 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):  0.117 Pa (0.000878 mm Hg)
  Log Koa (Koawin est  ): 1.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  1.38E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000925 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  1.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7346 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.481 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.47
      Log Koc:  1.562 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.00378 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.33  hours
    Half-Life from Model Lake :      109.4  hours   (4.559 days)

 Removal In Wastewater Treatment:
    Total removal:              60.41  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.88  percent
    Total to Air:               59.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.71            4.81         1000       
   Water     85.1            900          1000       
   Soil      9.06            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 96.7 hr

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