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5-Acetyl-2-methoxybenzyl 4-iodobenzoate
CC(=O)c1ccc(c(c1)COC(=O)c2ccc(cc2)I)OC
InChI=1S/C17H15IO4/c1-11(19)13-5-8-16(21-2)14(9-13)10-22-17(20)12-3-6-15(18)7-4-12/h3-9H,10H2,1-2H3
QKWSFEQHQOWBOS-UHFFFAOYSA-N
CSID:1802112, http://www.chemspider.com/Chemical-Structure.1802112.html (accessed 22:15, Jul 10, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.50 (Adapted Stein & Brown method) Melting Pt (deg C): 168.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-008 (Modified Grain method) Subcooled liquid VP: 9.47E-007 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): 0.4072 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-011 atm-m3/mole Group Method: 1.23E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.189E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -8.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1066 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3073 (weeks-months) Biowin4 (Primary Survey Model) : 3.4127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2329 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0404 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): 0.000126 Pa (9.47E-007 mm Hg) Log Koa (Koawin est ): 13.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0238 Octanol/air (Koa) model: 2.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.462 Mackay model : 0.655 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.7241 E-12 cm3/molecule-sec Half-Life = 0.400 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.803 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1025 Log Koc: 3.011 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.491E-001 L/mol-sec Kb Half-Life at pH 8: 22.982 days Kb Half-Life at pH 7: 229.817 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.898 (BCF = 79.03) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.23E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.641E+006 hours (4.017E+005 days) Half-Life from Model Lake : 1.052E+008 hours (4.382E+006 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00176 9.6 1000 Water 10.1 900 1000 Soil 82.9 1.8e+003 1000 Sediment 6.94 8.1e+003 0 Persistence Time: 1.97e+003 hr
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