ChemSpider 2D Image | Molecular Oxygen | O2

Molecular Oxygen

  • Molecular FormulaO2
  • Average mass31.999 Da
  • Monoisotopic mass31.989828 Da
  • ChemSpider ID952

More details:

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

Molecular Oxygen
1,2-Dioxidandiyl [German] [ACD/IUPAC Name]
1,2-Dioxydanediyl [French] [ACD/IUPAC Name]
oxigeno [Spanish]
Oxygen [Wiki]
Oxygen (8CI,9CI)
oxygene [French]
Oxygenium [Latin]
Sauerstoff [German] [Wiki]
(1)O2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:26689 [DBID]
00476_FLUKA [DBID]
295574_ALDRICH [DBID]
295604_ALDRICH [DBID]
37428_RIEDEL [DBID]
37468_RIEDEL [DBID]
C00697 [DBID]
CHEBI:17997 [DBID]
D00083 [DBID]
HSDB 5060 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: -183.0±9.0 °C at 760 mmHg
Vapour Pressure: 321621.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 6.8±0.0 kJ/mol
Flash Point:
Index of Refraction: 1.123
Molar Refractivity: 2.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.65
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: 34 Å2
Polarizability: 0.9±0.5 10-24cm3
Surface Tension: 20.3±3.0 dyne/cm
Molar Volume: 29.6±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) =  0.65
    Log Kow (Exper. database match) =  0.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E+007  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -218.4 deg C
    BP  (exp database):  -182.96 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.259e+004
       log Kow used: 0.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.75e+004 mg/L (21 deg C)
        Exper. Ref:  VENABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  37500.00
       Exper. Ref:  VENABLE,CS & FUWA,T (1922)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.819E-004 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)         :   0.7323
   Biowin2 (Non-Linear Model)     :   0.9279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6169
   Biowin6 (MITI Non-Linear Model):   0.8323
 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):  1.6E+010 Pa (1.2E+008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-016 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-015 
       Mackay model           :  1.5E-014 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: 0.65 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000982 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:     0.9145  hours   (54.87 min)
    Half-Life from Model Lake :      57.41  hours   (2.392 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.26  percent
    Total to Air:               99.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.8            1e+005       1000       
   Water     42.6            360          1000       
   Soil      0.466           720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 144 hr

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