Dioxoruthenium O2Ru structure

O2Ru structure
Molecular Formula O2Ru
Average mass 133.069 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#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: 34 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 564.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 242.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.45E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -72 deg C
 BP (exp database): -10 deg C
 VP (exp database): 3.00E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1116
 log Kow used: 2.23 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.07e+005 mg/L (21 deg C)
 Exper. Ref: VENABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3621e+005 mg/L
 Wat Sol (Exper. database match) = 107000.00
 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]: 1.192E-001 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) : 0.6842
 Biowin2 (Non-Linear Model) : 0.7538
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9051 (weeks )
 Biowin4 (Primary Survey Model) : 3.6558 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3163
 Biowin6 (MITI Non-Linear Model): 0.2115
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4E+005 Pa (3E+003 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5E-012 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.71E-010 
 Mackay model : 6E-010 
 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): 4.35E-010 (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 = 1.016 (BCF = 10.38)
 log Kow used: 2.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.119 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.183 hours
 Half-Life from Model Lake : 109.6 hours (4.568 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.33 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.66 percent
 Total to Air: 98.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56.6 1e+005 1000 
 Water 42.5 360 1000 
 Soil 0.753 720 1000 
 Sediment 0.198 3.24e+003 0 
 Persistence Time: 145 hr




 

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