ChemSpider 2D Image | 4-Methyl(2-~13~C)-1,3-dioxolan-2-one | C313CH6O3

4-Methyl(2-13C)-1,3-dioxolan-2-one

  • Molecular FormulaC313CH6O3
  • Average mass103.081 Da
  • Monoisotopic mass103.035049 Da
  • ChemSpider ID9449976

  • Non-standard isotope - Non-standard isotope

More details:

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

1,3-Dioxolan-2-one-2-13C, 4-methyl- [ACD/Index Name]
4-Methyl(2-13C)-1,3-dioxolan-2-on [German] [ACD/IUPAC Name]
4-Methyl(2-13C)-1,3-dioxolan-2-one [ACD/IUPAC Name]
4-Méthyl(2-13C)-1,3-dioxolan-2-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.416
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 87.3±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) =  0.08
    Log Kow (Exper. database match) =  -0.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0417  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -48.8 deg C
    BP  (exp database):  242 deg C
    VP  (exp database):  4.50E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.582e+005
       log Kow used: -0.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.75e+005 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7481e+005 mg/L
    Wat Sol (Exper. database match) =  175000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (exp database)
  Log Kaw used:  -1.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4410
   Biowin6 (MITI Non-Linear Model):   0.4268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6759
 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):  6 Pa (0.045 mm Hg)
  Log Koa (Koawin est  ): 1.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-007 
       Octanol/air (Koa) model:  6.44E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-005 
       Mackay model           :  4E-005 
       Octanol/air (Koa) model:  5.15E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7871 E-12 cm3/molecule-sec
      Half-Life =     2.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.85
      Log Koc:  1.172 

 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: -0.41 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000363 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.661  hours
    Half-Life from Model Lake :      113.7  hours   (4.739 days)

 Removal In Wastewater Treatment:
    Total removal:              15.81  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.54  percent
    Total to Air:               14.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.3            67.8         1000       
   Water     50.6            360          1000       
   Soil      29              720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 170 hr

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