Try beta.chemspider
Methyl 5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
Cc1c(c2cc(ccc2o1)OCC(=O)c3ccc(cc3)F)C(=O)OC
InChI=1S/C19H15FO5/c1-11-18(19(22)23-2)15-9-14(7-8-17(15)25-11)24-10-16(21)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3
MKCFQAGPNJVIBT-UHFFFAOYSA-N
CSID:700755, http://www.chemspider.com/Chemical-Structure.700755.html (accessed 19:01, Jul 6, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.63 (Adapted Stein & Brown method) Melting Pt (deg C): 175.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-008 (Modified Grain method) Subcooled liquid VP: 9.95E-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): 2.427 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.048E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -8.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1422 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0205 (months ) Biowin4 (Primary Survey Model) : 3.5826 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5166 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2993 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): 0.000133 Pa (9.95E-007 mm Hg) Log Koa (Koawin est ): 12.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 0.271 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7919 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6298 Log Koc: 3.799 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.574 (BCF = 37.46) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 2.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.458E+006 hours (1.857E+005 days) Half-Life from Model Lake : 4.863E+007 hours (2.026E+006 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00228 4.15 1000 Water 8.54 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.82 1.3e+004 0 Persistence Time: 2.89e+003 hr
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