ChemSpider 2D Image | Ethyl (2S)-2-oxiraneacetate | C6H10O3

Ethyl (2S)-2-oxiraneacetate

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID9095784

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Oxiranylacétate d'éthyle [French] [ACD/IUPAC Name]
112083-63-3 [RN]
2-Oxiraneacetic acid, ethyl ester, (2S)- [ACD/Index Name]
2-Oxiraneacetic acid,ethyl ester, (2S)-
Ethyl (2S)-2-oxiraneacetate
Ethyl (2S)-2-oxiranylacetate [ACD/IUPAC Name]
Ethyl (2S)-oxiran-2-ylacetate
Ethyl (S)-2-oxiranylacetate
Ethyl (S)-3,4-epoxybutyrate
Ethyl (S)-oxirane-2-acetate
More...

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

51241_FLUKA [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27891
      36/37/38 Alfa Aesar H27891
      H315-H319-H335 Alfa Aesar H27891
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27891
      Warning Alfa Aesar H27891
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27891

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

Density: 1.1±0.1 g/cm3
Boiling Point: 158.3±13.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 73.5±4.7 °C
Index of Refraction: 1.440
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 36.06
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 36.06
Polar Surface Area: 39 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 118.4±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.15e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-007  atm-m3/mole
   Group Method:   6.43E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -4.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.8595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0431  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8792  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8016
   Biowin6 (MITI Non-Linear Model):   0.8902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6425
 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):  335 Pa (2.51 mm Hg)
  Log Koa (Koawin est  ): 5.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-009 
       Octanol/air (Koa) model:  2.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-007 
       Mackay model           :  7.17E-007 
       Octanol/air (Koa) model:  2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5160 E-12 cm3/molecule-sec
      Half-Life =     4.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.241
      Log Koc:  0.350 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.802E-002  L/mol-sec
  Kb Half-Life at pH 8:     102.821  days   
  Kb Half-Life at pH 7:       2.815  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.465E-004  L/mol-sec
  Ka Half-Life at pH 7:    1498.863  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1326  hours   (55.27 days)
    Half-Life from Model Lake : 1.457E+004  hours   (606.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.94            102          1000       
   Water     42.9            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0803          3.24e+003    0          
     Persistence Time: 412 hr

Click to predict properties on the Chemicalize site


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