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Ethyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}propanoate
CCOC(=O)C(C)Oc1ccc2c(c1)c(cc(=O)o2)c3cc4cccc(c4o3)OC
InChI=1S/C23H20O7/c1-4-27-23(25)13(2)28-15-8-9-18-16(11-15)17(12-21(24)29-18)20-10-14-6-5-7-19(26-3)22(14)30-20/h5-13H,4H2,1-3H3
FFFOXEXYJUVREJ-UHFFFAOYSA-N
CSID:18437659, http://www.chemspider.com/Chemical-Structure.18437659.html (accessed 06:43, Aug 4, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.94 (Adapted Stein & Brown method) Melting Pt (deg C): 233.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 2.151 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.773E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -9.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1653 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4608 (weeks-months) Biowin4 (Primary Survey Model) : 3.8707 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6387 Biowin6 (MITI Non-Linear Model): 0.3847 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4157 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): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 13.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 8.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.9044 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.803 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.67E+004 Log Koc: 4.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.096 (BCF = 124.8) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.756E+008 hours (1.565E+007 days) Half-Life from Model Lake : 4.098E+009 hours (1.707E+008 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0103 0.65 1000 Water 13.7 900 1000 Soil 84.9 1.8e+003 1000 Sediment 1.35 8.1e+003 0 Persistence Time: 1.47e+003 hr
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