Try beta.chemspider
Methyl (4-iodophenyl)acetate
Ic1ccc(cc1)CC(=O)OC
InChI=1S/C9H9IO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
IYIVBGQBEMSRLO-UHFFFAOYSA-N
CSID:8554143, http://www.chemspider.com/Chemical-Structure.8554143.html (accessed 14:44, Aug 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.48 (Adapted Stein & Brown method) Melting Pt (deg C): 56.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00185 (Modified Grain method) Subcooled liquid VP: 0.00359 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): 28.4 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.366E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -3.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0863 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6095 (weeks-months) Biowin4 (Primary Survey Model) : 3.4828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1719 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4249 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): 0.479 Pa (0.00359 mm Hg) Log Koa (Koawin est ): 7.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E-006 Octanol/air (Koa) model: 3.26E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000226 Mackay model : 0.000501 Octanol/air (Koa) model: 0.000261 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8330 E-12 cm3/molecule-sec Half-Life = 5.835 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 70.023 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000364 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 226.9 Log Koc: 2.356 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.801 (BCF = 63.25) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 3.28E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 298.3 hours (12.43 days) Half-Life from Model Lake : 3393 hours (141.4 days) Removal In Wastewater Treatment: Total removal: 8.64 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.32 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.92 140 1000 Water 18.1 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.728 8.1e+003 0 Persistence Time: 1.09e+003 hr
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