ChemSpider 2D Image | Dioxirane | CH2O2

Dioxirane

  • Molecular FormulaCH2O2
  • Average mass46.025 Da
  • Monoisotopic mass46.005478 Da
  • ChemSpider ID396025

More details:






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

Dioxiran [German] [ACD/IUPAC Name]
Dioxirane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Dioxirane [French] [ACD/IUPAC Name]
157-26-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: -83.8±23.0 °C at 760 mmHg
Vapour Pressure: 24744.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 17.2±3.0 kJ/mol
Flash Point: -69.6±29.4 °C
Index of Refraction: 1.361
Molar Refractivity: 7.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.22
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.22
Polar Surface Area: 25 Å2
Polarizability: 3.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 35.3±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  19.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -99.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  919  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.05e+005
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38140 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.384E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -1.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7256
   Biowin2 (Non-Linear Model)     :   0.9133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5949
   Biowin6 (MITI Non-Linear Model):   0.8074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  1.23E+005 Pa (919 mm Hg)
  Log Koa (Koawin est  ): 1.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-011 
       Octanol/air (Koa) model:  1.09E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.84E-010 
       Mackay model           :  1.96E-009 
       Octanol/air (Koa) model:  8.73E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0187 E-12 cm3/molecule-sec
      Half-Life =   572.590 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.37
      Log Koc:  1.421 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000725 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.24  hours
    Half-Life from Model Lake :      70.42  hours   (2.934 days)

 Removal In Wastewater Treatment:
    Total removal:              25.09  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               23.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.1            1.37e+004    1000       
   Water     42.2            360          1000       
   Soil      16.6            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 181 hr




                    

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