ChemSpider 2D Image | Ethylene carbonate | C3H4O3

Ethylene carbonate

  • Molecular FormulaC3H4O3
  • Average mass88.062 Da
  • Monoisotopic mass88.016045 Da
  • ChemSpider ID7030

More details:

Featured data source

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

1,3-Dioxolan-2-on [German] [ACD/IUPAC Name]
1,3-Dioxolan-2-one [ACD/IUPAC Name]
1,3-Dioxolan-2-one [French] [ACD/IUPAC Name]
Ethylene carbonate [Wiki]
1, 3-Dioxacyclopentan-2-one

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

676802_SIAL [DBID]
AI3-18365 [DBID]
HSDB 6803 [DBID]
NSC 11801 [DBID]
NSC11801 [DBID]
NSC16568 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 248.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 160.0±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 17.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.61
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.61
Polar Surface Area: 36 Å2
Polarizability: 6.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 67.3±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0218  (Modified Grain method)
    MP  (exp database):  39.5 deg C
    BP  (exp database):  248 deg C
    VP  (exp database):  9.80E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0136 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.449e+005
       log Kow used: -0.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  HAWLEY,GG (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9813e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  HAWLEY,GG (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -1.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7056
   Biowin2 (Non-Linear Model)     :   0.8530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0046  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4896
   Biowin6 (MITI Non-Linear Model):   0.6122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 1.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  8.02E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3528 E-12 cm3/molecule-sec
      Half-Life =     4.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.168
      Log Koc:  0.962 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000274 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.963  hours
    Half-Life from Model Lake :        111  hours   (4.625 days)

 Removal In Wastewater Treatment:
    Total removal:              13.05  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               11.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.2            109          1000       
   Water     47.7            360          1000       
   Soil      31              720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 194 hr


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