(3Z)-1-Iodo-3-hexene C6H11I structure

C6H11I structure
Molecular Formula C6H11I
Average mass 210.056 Da
Density 1.5±0.1 g/cm3
Boiling Point 166.1±19.0 °C at 760 mmHg
Flash Point 53.8±15.8 °C
Molar Refractivity 42.9±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 31.6±3.0 dyne/cm
Molar Volume 140.0±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 166.1±19.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 53.8±15.8 °C
Index of Refraction: 1.524
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.83
ACD/KOC (pH 5.5): 1459.36
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.83
ACD/KOC (pH 7.4): 1459.36
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 140.0±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) = 3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 185.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -33.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 20.75
 log Kow used: 3.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 68.029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.99E-002 atm-m3/mole
 Group Method: 7.73E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.345E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.83 (KowWin est)
 Log Kaw used: -0.090 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.920
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7560
 Biowin2 (Non-Linear Model) : 0.8664
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0333 (weeks )
 Biowin4 (Primary Survey Model) : 3.8137 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2483
 Biowin6 (MITI Non-Linear Model): 0.1022
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3697
 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): 123 Pa (0.922 mm Hg)
 Log Koa (Koawin est ): 3.920
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.44E-008 
 Octanol/air (Koa) model: 2.04E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.81E-007 
 Mackay model : 1.95E-006 
 Octanol/air (Koa) model: 1.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 58.5398 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 66.1398 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.193 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.42E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 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 = 2.250 (BCF = 177.9)
 log Kow used: 3.83 (estimated)

 Volatilization from Water:
 Henry LC: 0.00773 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.589 hours
 Half-Life from Model Lake : 138.9 hours (5.786 days)

 Removal In Wastewater Treatment:
 Total removal: 78.48 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 15.55 percent
 Total to Air: 62.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.398 1.43 1000 
 Water 20.7 360 1000 
 Soil 77 720 1000 
 Sediment 1.83 3.24e+003 0 
 Persistence Time: 301 hr




 

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