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ChemSpider 2D Image | ozonide | O3

ozonide

  • Molecular FormulaO3
  • Average mass47.999 Da
  • Monoisotopic mass47.985291 Da
  • ChemSpider ID10140300
  • Charge - Charge


More details:






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

ozonide [Wiki]
Trioxidan-1-id-3-yl [German] [ACD/IUPAC Name]
Trioxidan-1-id-3-yl [ACD/IUPAC Name]
Trioxidanyl, ion(1-) [ACD/Index Name]
Trioxydan-1-id-3-yl [French] [ACD/IUPAC Name]
[O3](.-)
12596-80-4 [RN]
O3(.-)
Ozone anion
trioxidanidyl
More...

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

CHEBI:29382 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-011  (Modified Grain method)
    Subcooled liquid VP: 7.68E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.771E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.83  (KowWin est)
  Log Kaw used:  -5.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7237
   Biowin2 (Non-Linear Model)     :   0.9088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0886  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7756  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5633
   Biowin6 (MITI Non-Linear Model):   0.7468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  1.02E-006 Pa (7.68E-009 mm Hg)
  Log Koa (Koawin est  ): 2.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93 
       Octanol/air (Koa) model:  1.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0000 E-12 cm3/molecule-sec
      Half-Life =     1.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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: -2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7668  hours   (319.5 days)
    Half-Life from Model Lake : 8.371E+004  hours   (3488 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            32.1         1000       
   Water     42.1            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 460 hr




                    

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