2-Hydroxy-5-iodobenzamide C7H6INO2 structure

C7H6INO2 structure
Molecular Formula C7H6INO2
Average mass 263.033 Da
Density 2.0±0.1 g/cm3
Boiling Point 345.9±37.0 °C at 760 mmHg
Flash Point 163.0±26.5 °C
Molar Refractivity 50.0±0.3 cm3
Polarizability 19.8±0.5 10-24cm3
Surface Tension 70.2±3.0 dyne/cm
Molar Volume 128.6±3.0 cm3

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

Density: 2.0±0.1 g/cm3
Boiling Point: 345.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 163.0±26.5 °C
Index of Refraction: 1.705
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.26
ACD/KOC (pH 5.5): 660.60
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 38.60
ACD/KOC (pH 7.4): 416.25
Polar Surface Area: 63 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 128.6±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) = 2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 381.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 155.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.47E-007 (Modified Grain method)
 Subcooled liquid VP: 5.29E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1001
 log Kow used: 2.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 29086 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.72E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.540E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.20 (KowWin est)
 Log Kaw used: -8.561 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.761
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1897
 Biowin2 (Non-Linear Model) : 0.0008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5751 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5863 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2389
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0626
 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): 0.000705 Pa (5.29E-006 mm Hg)
 Log Koa (Koawin est ): 10.761
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00425 
 Octanol/air (Koa) model: 0.0142 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.133 
 Mackay model : 0.254 
 Octanol/air (Koa) model: 0.531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1755 E-12 cm3/molecule-sec
 Half-Life = 0.878 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.542 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 138.1
 Log Koc: 2.140 

 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 = 0.996 (BCF = 9.9)
 log Kow used: 2.20 (estimated)

 Volatilization from Water:
 Henry LC: 6.72E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.413E+007 hours (5.888E+005 days)
 Half-Life from Model Lake : 1.542E+008 hours (6.423E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.48 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.38 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000716 21.1 1000 
 Water 19.7 900 1000 
 Soil 80.2 1.8e+003 1000 
 Sediment 0.0989 8.1e+003 0 
 Persistence Time: 1.52e+003 hr




 

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