Ethyl 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylate
CCOC(=O)c1c2cc(ccc2oc1C(C)(C)C)OCC(=O)c3ccc(cc3)OC
InChI=1S/C24H26O6/c1-6-28-23(26)21-18-13-17(11-12-20(18)30-22(21)24(2,3)4)29-14-19(25)15-7-9-16(27-5)10-8-15/h7-13H,6,14H2,1-5H3
BIOKWAVEGLLLMN-UHFFFAOYSA-N
CSID:1110774, http://www.chemspider.com/Chemical-Structure.1110774.html (accessed 18:50, Mar 28, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.77 (Adapted Stein & Brown method) Melting Pt (deg C): 212.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-010 (Modified Grain method) Subcooled liquid VP: 2.95E-008 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): 0.0307 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.331E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -8.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8130 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0815 (months ) Biowin4 (Primary Survey Model) : 3.4631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5690 Biowin6 (MITI Non-Linear Model): 0.2309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3760 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): 3.93E-006 Pa (2.95E-008 mm Hg) Log Koa (Koawin est ): 14.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.763 Octanol/air (Koa) model: 94.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.4945 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.656 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.249E+004 Log Koc: 4.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.909 (BCF = 810.2) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 3.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.105E+007 hours (1.294E+006 days) Half-Life from Model Lake : 3.388E+008 hours (1.411E+007 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.00413 3.31 1000 Water 3.1 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 43.7 1.3e+004 0 Persistence Time: 4.65e+003 hr
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