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Ethyl 5-[6-ethyl-7-methoxy-2-oxo-4-(propionyloxy)-2H-chromen-3-yl]-2-furoate
CCc1cc2c(cc1OC)oc(=O)c(c2OC(=O)CC)c3ccc(o3)C(=O)OCC
InChI=1S/C22H22O8/c1-5-12-10-13-17(11-16(12)26-4)29-22(25)19(20(13)30-18(23)6-2)14-8-9-15(28-14)21(24)27-7-3/h8-11H,5-7H2,1-4H3
RZCCEEIBFQEWBJ-UHFFFAOYSA-N
CSID:1397060, http://www.chemspider.com/Chemical-Structure.1397060.html (accessed 00:46, Apr 25, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.20 (Adapted Stein & Brown method) Melting Pt (deg C): 201.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 1.092 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1884 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.138E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -9.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2594 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5710 (weeks-months) Biowin4 (Primary Survey Model) : 3.9453 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7833 Biowin6 (MITI Non-Linear Model): 0.6262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7598 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 13.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 8.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.2609 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.599 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.079E+005 Log Koc: 5.033 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 = 2.328 (BCF = 212.8) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 5.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.066E+008 hours (8.607E+006 days) Half-Life from Model Lake : 2.253E+009 hours (9.389E+007 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00334 0.814 1000 Water 11.6 900 1000 Soil 86.1 1.8e+003 1000 Sediment 2.33 8.1e+003 0 Persistence Time: 1.76e+003 hr
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