Ethyl 5-[(3,5-dimethoxybenzoyl)oxy]-2-methylnaphtho[1,2-b]furan-3-carboxylate
CCOC(=O)c1c(oc2c1cc(c3c2cccc3)OC(=O)c4cc(cc(c4)OC)OC)C
InChI=1S/C25H22O7/c1-5-30-25(27)22-14(2)31-23-19-9-7-6-8-18(19)21(13-20(22)23)32-24(26)15-10-16(28-3)12-17(11-15)29-4/h6-13H,5H2,1-4H3
WPZCVJMEVVCBEH-UHFFFAOYSA-N
CSID:2724819, http://www.chemspider.com/Chemical-Structure.2724819.html (accessed 04:15, Apr 20, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.19 (Adapted Stein & Brown method) Melting Pt (deg C): 222.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-011 (Modified Grain method) Subcooled liquid VP: 3.93E-009 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): 0.001608 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -9.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2076 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3284 (weeks-months) Biowin4 (Primary Survey Model) : 3.7646 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6554 Biowin6 (MITI Non-Linear Model): 0.3268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1879 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): 5.24E-007 Pa (3.93E-009 mm Hg) Log Koa (Koawin est ): 15.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73 Octanol/air (Koa) model: 940 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.9452 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.706E+004 Log Koc: 4.940 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.340E+000 L/mol-sec Kb Half-Life at pH 8: 5.986 days Kb Half-Life at pH 7: 59.865 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.768 (BCF = 5855) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 4.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.028E+008 hours (1.262E+007 days) Half-Life from Model Lake : 3.303E+009 hours (1.376E+008 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00513 2.42 1000 Water 4.12 900 1000 Soil 51 1.8e+003 1000 Sediment 44.8 8.1e+003 0 Persistence Time: 3.01e+003 hr
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