ChemSpider 2D Image | (Carboperoxyoxy)ethane | C3H6O4

(Carboperoxyoxy)ethane

  • Molecular FormulaC3H6O4
  • Average mass106.077 Da
  • Monoisotopic mass106.026611 Da
  • ChemSpider ID9183024

More details:






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

(Carboperoxyoxy)ethan [German] [ACD/IUPAC Name]
(Carboperoxyoxy)ethane [ACD/IUPAC Name]
(Carboperoxyoxy)éthane [French] [ACD/IUPAC Name]
Ethane, (carboperoxyoxy)- [ACD/Index Name]
70288-43-6 [RN]
O-ETHYLPEROXYCARBONIC ACID

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

Density: 1.2±0.1 g/cm3
Boiling Point: 137.1±23.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.6±6.0 kJ/mol
Flash Point: 56.1±16.1 °C
Index of Refraction: 1.407
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.21
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 49.92
Polar Surface Area: 56 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 85.4±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.64e+005
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.114E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -3.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9648  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4464
   Biowin6 (MITI Non-Linear Model):   0.4781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  207 Pa (1.55 mm Hg)
  Log Koa (Koawin est  ): 2.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-008 
       Octanol/air (Koa) model:  1.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-007 
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  1.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6617 E-12 cm3/molecule-sec
      Half-Life =     1.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.22
      Log Koc:  1.182 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      93.54  hours   (3.897 days)
    Half-Life from Model Lake :       1107  hours   (46.12 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.31            45.3         1000       
   Water     46.9            360          1000       
   Soil      48.7            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 341 hr




                    

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