ChemSpider 2D Image | (4S)-4-Ethyl-1,3-dioxolan-2-one | C5H8O3

(4S)-4-Ethyl-1,3-dioxolan-2-one

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID5378640

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-Ethyl-1,3-dioxolan-2-on [German] [ACD/IUPAC Name]
(4S)-4-Ethyl-1,3-dioxolan-2-one [ACD/IUPAC Name]
(4S)-4-Éthyl-1,3-dioxolan-2-one [French] [ACD/IUPAC Name]
1,3-Dioxolan-2-one, 4-ethyl-, (4S)- [ACD/Index Name]
1,3-DIOXOLAN-2-ONE, 4-ETHYL-, (S)-
BUTYLENE CARBONATE
UNII-I64G2S50OV

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

ZINC02512532 [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: 238.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 128.4±12.8 °C
Index of Refraction: 1.419
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.43
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.43
Polar Surface Area: 36 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 104.9±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000947  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  3.38e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -1.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.7957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4487
   Biowin6 (MITI Non-Linear Model):   0.4328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7019
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 2.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  4.62E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  3.7E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4980 E-12 cm3/molecule-sec
      Half-Life =     1.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.69
      Log Koc:  1.458 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000482 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.409  hours
    Half-Life from Model Lake :      116.6  hours   (4.86 days)

 Removal In Wastewater Treatment:
    Total removal:              19.17  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.50  percent
    Total to Air:               17.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.9            46.7         1000       
   Water     52.5            360          1000       
   Soil      28.6            720          1000       
   Sediment  0.0994          3.24e+003    0          
     Persistence Time: 154 hr

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