1-(2-Iodophenyl)-1-pentanone C11H13IO structure

C11H13IO structure
Molecular Formula C11H13IO
Average mass 288.125 Da
Density 1.5±0.1 g/cm3
Boiling Point 315.0±25.0 °C at 760 mmHg
Flash Point 144.3±23.2 °C
Molar Refractivity 63.1±0.3 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 41.1±3.0 dyne/cm
Molar Volume 192.6±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 315.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.3±23.2 °C
Index of Refraction: 1.569
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.83
ACD/KOC (pH 5.5): 2740.81
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.83
ACD/KOC (pH 7.4): 2740.81
Polar Surface Area: 17 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 192.6±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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 313.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000299 (Modified Grain method)
Subcooled liquid VP: 0.000961 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): 2.977
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8433 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.32E-006 atm-m3/mole
Group Method: 9.74E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.808E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: -3.663 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.973
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0330
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7934 (weeks )
Biowin4 (Primary Survey Model) : 3.5518 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2298
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2569
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): 0.128 Pa (0.000961 mm Hg)
Log Koa (Koawin est ): 7.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.34E-005 
Octanol/air (Koa) model: 2.31E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000845 
Mackay model : 0.00187 
Octanol/air (Koa) model: 0.00184 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8300 E-12 cm3/molecule-sec
Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.392 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00136 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 502
Log Koc: 2.701 
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 = 1.782 (BCF = 60.51)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 103.8 hours (4.324 days)
Half-Life from Model Lake : 1274 hours (53.1 days)
Removal In Wastewater Treatment:
Total removal: 46.01 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.29 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.16 32.8 1000 
Water 22.1 360 1000 
Soil 70.1 720 1000 
Sediment 5.57 3.24e+003 0 
Persistence Time: 498 hr

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