Benzene, iodyl- C6H5IO2 structure

C6H5IO2 structure
Molecular Formula C6H5IO2
Average mass 236.007 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: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.19
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.19
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) = -1.46
 Log Kow (Exper. database match) = -1.33
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 187.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.672 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.86e+005
 log Kow used: -1.33 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3400 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 211.61 mg/L
 Wat Sol (Exper. database match) = 3400.00
 Exper. Ref: BEILSTEIN

 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: 1.69E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.406E-007 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) : 0.7633
 Biowin2 (Non-Linear Model) : 0.8110
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6996 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5121 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0511
 Biowin6 (MITI Non-Linear Model): 0.0244
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 81.6 Pa (0.612 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.68E-008 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.33E-006 
 Mackay model : 2.94E-006 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2856 E-12 cm3/molecule-sec
 Half-Life = 8.320 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 99.839 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.13E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 817.2
 Log Koc: 2.912 

 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: -1.33 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00169 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.1 hours
 Half-Life from Model Lake : 151.7 hours (6.322 days)

 Removal In Wastewater Treatment:
 Total removal: 41.66 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.14 percent
 Total to Air: 40.46 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 37.7 200 1000 
 Water 53.5 900 1000 
 Soil 8.72 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 165 hr




 

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