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3-(2-Methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate
Cc1c2ccc(cc2oc(=O)c1CC(=O)OC)OC(=O)c3ccco3
InChI=1S/C18H14O7/c1-10-12-6-5-11(24-18(21)14-4-3-7-23-14)8-15(12)25-17(20)13(10)9-16(19)22-2/h3-8H,9H2,1-2H3
LAVPDZBAUFLVSF-UHFFFAOYSA-N
CSID:1043481, http://www.chemspider.com/Chemical-Structure.1043481.html (accessed 02:51, May 3, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.74 (Adapted Stein & Brown method) Melting Pt (deg C): 163.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-008 (Modified Grain method) Subcooled liquid VP: 3.97E-007 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): 18.83 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.612E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -8.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1071 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8633 (weeks ) Biowin4 (Primary Survey Model) : 4.0408 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8245 Biowin6 (MITI Non-Linear Model): 0.7634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6459 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.29E-005 Pa (3.97E-007 mm Hg) Log Koa (Koawin est ): 11.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0567 Octanol/air (Koa) model: 0.0621 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.672 Mackay model : 0.819 Octanol/air (Koa) model: 0.832 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0124 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.645 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.405E+004 Log Koc: 4.381 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 = 1.611 (BCF = 40.88) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 9.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.121E+007 hours (4.672E+005 days) Half-Life from Model Lake : 1.223E+008 hours (5.097E+006 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.00502 0.283 1000 Water 18.3 360 1000 Soil 81.4 720 1000 Sediment 0.307 3.24e+003 0 Persistence Time: 693 hr
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