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




 

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