Molecular Oxygen O2 structure

O2 structure
Molecular Formula O2
Average mass 31.999 Da
Density 1.1±0.1 g/cm3
Boiling Point -183.0±9.0 °C at 760 mmHg
Flash Point
Molar Refractivity 2.4±0.3 cm3
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 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

Click to predict properties on the Chemicalize site

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