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Isopropyl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate
Cc1c(c2cc(ccc2o1)OCc3ccccc3)C(=O)OC(C)C
InChI=1S/C20H20O4/c1-13(2)23-20(21)19-14(3)24-18-10-9-16(11-17(18)19)22-12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3
FTLNUVGBVFIMOT-UHFFFAOYSA-N
CSID:611897, http://www.chemspider.com/Chemical-Structure.611897.html (accessed 11:06, May 9, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.24 (Adapted Stein & Brown method) Melting Pt (deg C): 160.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-006 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): 0.1404 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.937E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -5.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0820 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5116 (weeks-months) Biowin4 (Primary Survey Model) : 3.6222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2877 Biowin6 (MITI Non-Linear Model): 0.1206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0634 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 11.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 0.0798 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.8694 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.432E+004 Log Koc: 4.808 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.626 (BCF = 4230) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 3.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.358E+004 hours (1399 days) Half-Life from Model Lake : 3.665E+005 hours (1.527E+004 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.0339 1.81 1000 Water 6.05 900 1000 Soil 45.6 1.8e+003 1000 Sediment 48.3 8.1e+003 0 Persistence Time: 2.14e+003 hr
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