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

Click to predict properties on the Chemicalize site

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