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ChemSpider 2D Image | Ethyl hydroperoxide | C2H6O2

Ethyl hydroperoxide

  • Molecular FormulaC2H6O2
  • Average mass62.068 Da
  • Monoisotopic mass62.036777 Da
  • ChemSpider ID56252

More details:

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

221-211-6 [EINECS]
3031-74-1 [RN]
Ethyl hydroperoxide [ACD/IUPAC Name]
Ethylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, ethyl [ACD/Index Name]
Hydroperoxyde d'éthyle [French] [ACD/IUPAC Name]
1338-05-2 [RN]
8030-89-5 [RN]
EINECS 221-211-6
Ethyl hydroperoxide [Forbidden]
More...

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

08608DV9AD [DBID]
CCRIS 4487 [DBID]
UNII:08608DV9AD [DBID]
UNII-08608DV9AD [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 95.0±9.0 °C at 760 mmHg
Vapour Pressure: 27.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±6.0 kJ/mol
Flash Point: 11.3±18.7 °C
Index of Refraction: 1.364
Molar Refractivity: 14.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 57.68
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 57.68
Polar Surface Area: 29 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 65.4±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) =  0.07

 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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