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Search term: InChI=1S/C4H9O2/c1-2-6-4-3-5/h2-4H2,1H3 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 1-ethoxy-2-$l^{1}-oxidanyl-ethane | C4H9O2

1-ethoxy-2-λ1-oxidanyl-ethane

  • Molecular FormulaC4H9O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10630073

More details:

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

Density:
Boiling Point: 128.5±8.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.7±6.0 kJ/mol
Flash Point: 47.9±6.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.51
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.51
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) =  -0.42
    Log Kow (Exper. database match) =  -0.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -70 deg C
    BP  (exp database):  135 deg C
    VP  (exp database):  5.31E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.551e+005
       log Kow used: -0.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  DOW CHEMICAL COMPANY (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  DOW CHEMICAL COMPANY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-008  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
   Exper Database: 4.70E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.868E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (exp database)
  Log Kaw used:  -4.716  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5160
   Biowin2 (Non-Linear Model)     :   0.3583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8374  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7553
   Biowin6 (MITI Non-Linear Model):   0.8937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7100
 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):  708 Pa (5.31 mm Hg)
  Log Koa (Koawin est  ): 4.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E-009 
       Octanol/air (Koa) model:  6.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-007 
       Mackay model           :  3.39E-007 
       Octanol/air (Koa) model:  4.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3421 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  4.7E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1184  hours   (49.31 days)
    Half-Life from Model Lake : 1.299E+004  hours   (541.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       1.73            16.7         1000       
   Water     46.4            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 364 hr

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