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ChemSpider 2D Image | $l^{1}-oxidanyloxyethane | C2H4O2

λ1-oxidanyloxyethane

  • Molecular FormulaC2H4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11216999

More details:





Date of deprecation: 16:01, Mar 10, 2014
Reason for deprecation: Deprecate record: strange oxidation state/valence on oxygen and carbon

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density:
Boiling Point: 95.0±0.0 °C at 760 mmHg
Vapour Pressure: 27.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 39.0±0.0 kJ/mol
Flash Point: 11.3±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 56.37
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 56.36
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  46.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -100 deg C
    BP  (exp database):  95 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.201e+005
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.155E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -3.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7180
   Biowin2 (Non-Linear Model)     :   0.8935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0620  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5773
   Biowin6 (MITI Non-Linear Model):   0.7654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  5.91E+003 Pa (44.3 mm Hg)
  Log Koa (Koawin est  ): 3.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-010 
       Octanol/air (Koa) model:  7.8E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-008 
       Mackay model           :  4.06E-008 
       Octanol/air (Koa) model:  6.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1013 E-12 cm3/molecule-sec
      Half-Life =     2.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.77  hours   (2.157 days)
    Half-Life from Model Lake :      630.9  hours   (26.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.72            50.3         1000       
   Water     46.4            360          1000       
   Soil      48.8            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 339 hr




                    

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