ChemSpider 2D Image | diethyl ether peroxide | C4H10O3

diethyl ether peroxide

  • Molecular FormulaC4H10O3
  • Average mass106.120 Da
  • Monoisotopic mass106.062996 Da
  • ChemSpider ID19985446

More details:

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

18321-53-4 [RN]
1-Ethoxyethyl hydroperoxide [ACD/IUPAC Name]
1-Ethoxyethylhydroperoxid
1-Ethoxyethylhydroperoxid [German] [ACD/IUPAC Name]
1-Ethoxyethylhydroperoxide
diethyl ether peroxide
Hydroperoxide, 1-ethoxyethyl [ACD/Index Name]
Hydroperoxyde de 1-éthoxyéthyle
Hydroperoxyde de 1-éthoxyéthyle [French] [ACD/IUPAC Name]
ジエチルエーテルペルオキシド [Japanese]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 157.9±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.0±6.0 kJ/mol
Flash Point: 49.3±22.6 °C
Index of Refraction: 1.401
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 71.72
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 7.4): 71.71
Polar Surface Area: 39 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 105.2±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.944e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.227E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3497
   Biowin2 (Non-Linear Model)     :   0.1270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.4313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2798
 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):  1.07E+003 Pa (8.01 mm Hg)
  Log Koa (Koawin est  ): 4.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-009 
       Octanol/air (Koa) model:  2.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  1.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1747 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4279  hours   (178.3 days)
    Half-Life from Model Lake : 4.676E+004  hours   (1948 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            11.6         1000       
   Water     45              360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 391 hr

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