ChemSpider 2D Image | OZONE | O3

OZONE

  • Molecular FormulaO3
  • Average mass47.998 Da
  • Monoisotopic mass47.984745 Da
  • ChemSpider ID23208

More details:

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

10028-15-6 [RN]
233-069-2 [EINECS]
2-Trioxiden-2-ium-1-id [German] [ACD/IUPAC Name]
2-Trioxiden-2-ium-1-ide [ACD/IUPAC Name]
2-Trioxidén-2-ium-1-ide [French] [ACD/IUPAC Name]
O3 [Formula]
OZONE [Wiki]
Triatomic oxygen
74087-86-8 [RN]
D010126
More...

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

66H7ZZK23N [DBID]
AIDS003384 [DBID]
AIDS-003384 [DBID]
CCRIS 4503 [DBID]
HSDB 717 [DBID]
UNII:66H7ZZK23N [DBID]
UNII-66H7ZZK23N [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless to blue gas with a very pungent odor. NIOSH RS8225000

    • First-Aid:

      Eye: Medical attention Breathing: Fresh air; 100% O2 NIOSH RS8225000

    • Exposure Routes:

      inhalation, skin and/or eye contact NIOSH RS8225000

    • Symptoms:

      Irritation eyes, mucous membrane; pulmonary edema; chronic respiratory disease NIOSH RS8225000

    • Target Organs:

      Eyes, respiratory system NIOSH RS8225000

    • Incompatibility:

      All oxidizable materials (both organic & inorganic) NIOSH RS8225000

    • Personal Protection:

      Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH RS8225000

    • Exposure Limits:

      NIOSH REL : C 0.1 ppm (0.2 mg/m 3 ) OSHA PEL ?: TWA 0.1 ppm (0.2 mg/m 3 ) NIOSH RS8225000

    • Chemical Class:

      An elemental molecule with formula O<smallsub>3</smallsub>. An explosive, pale blue gas (b.p. <minus/>112<degree/>C) that has a characteristic, pleasant odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and o ther foodstuffs. ChEBI CHEBI:25812
      An elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112degreeC) that has a characteristic, pungent odour, it is continuously produced in the upper atmosphere by the action of sol ar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. ChEBI CHEBI:25812

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.278
Molar Refractivity: 5.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 40 Å2
Polarizability: 2.2±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 32.3±7.0 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) =  -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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: -1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86990 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0909  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5663
   Biowin6 (MITI Non-Linear Model):   0.7523
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0000 E-12 cm3/molecule-sec
      Half-Life =     2.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (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: -1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.686E+012  hours   (7.025E+010 days)
    Half-Life from Model Lake : 1.839E+013  hours   (7.663E+011 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       4.5e-008        64.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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