Acetyl iodide C2H3IO structure

C2H3IO structure
Molecular Formula C2H3IO
Average mass 169.949 Da
Density 2.2±0.1 g/cm3
Boiling Point 105.5±9.0 °C at 760 mmHg
Flash Point 17.6±18.7 °C
Molar Refractivity 24.3±0.3 cm3
Polarizability 9.6±0.5 10-24cm3
Surface Tension 36.7±3.0 dyne/cm
Molar Volume 77.5±3.0 cm3

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

Density: 2.2±0.1 g/cm3
Boiling Point: 105.5±9.0 °C at 760 mmHg
Vapour Pressure: 29.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 17.6±18.7 °C
Index of Refraction: 1.540
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.34
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.34
Polar Surface Area: 17 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 77.5±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) = 0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 134.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 31.1 (Mean VP of Antoine & Grain methods)
 BP (exp database): 108 deg C
 VP (exp database): 3.24E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.774e+004
 log Kow used: 0.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3728e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.96E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.204E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.03 (KowWin est)
 Log Kaw used: -2.096 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.126
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6666
 Biowin2 (Non-Linear Model) : 0.6446
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8236 (weeks )
 Biowin4 (Primary Survey Model) : 3.6025 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2070
 Biowin6 (MITI Non-Linear Model): 0.0862
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 4.32E+003 Pa (32.4 mm Hg)
 Log Koa (Koawin est ): 2.126
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.94E-010 
 Octanol/air (Koa) model: 3.28E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.51E-008 
 Mackay model : 5.56E-008 
 Octanol/air (Koa) model: 2.62E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0091 E-12 cm3/molecule-sec
 Half-Life = 1173.835 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.03E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.211
 Log Koc: 0.345 

 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: 0.03 (estimated)

 Volatilization from Water:
 Henry LC: 0.000196 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.224 hours
 Half-Life from Model Lake : 166.3 hours (6.929 days)

 Removal In Wastewater Treatment:
 Total removal: 10.39 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.63 percent
 Total to Air: 8.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 26.2 2.82e+004 1000 
 Water 42.5 360 1000 
 Soil 31.2 720 1000 
 Sediment 0.0784 3.24e+003 0 
 Persistence Time: 240 hr




 

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