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2-{[4-Oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-6-yl]oxy}propanoate
CC(C(=O)[O-])Oc1ccc2c(c1)c(=O)cc(o2)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C21H20O8/c1-11(21(23)24)28-13-5-6-16-14(9-13)15(22)10-17(29-16)12-7-18(25-2)20(27-4)19(8-12)26-3/h5-11H,1-4H3,(H,23,24)/p-1
TUIMVSVCUVNPEN-UHFFFAOYSA-M
CSID:4224349, http://www.chemspider.com/Chemical-Structure.4224349.html (accessed 18:40, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.51 (Adapted Stein & Brown method) Melting Pt (deg C): 231.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-011 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 32.47 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.304E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -14.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2960 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3659 (weeks-months) Biowin4 (Primary Survey Model) : 4.0190 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7943 Biowin6 (MITI Non-Linear Model): 0.5388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4862 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): 3.21E-007 Pa (2.41E-009 mm Hg) Log Koa (Koawin est ): 17.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34 Octanol/air (Koa) model: 1.14E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.4666 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 5172 Log Koc: 3.714 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 = 0.500 (BCF = 3.162) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 3.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.791E+013 hours (1.58E+012 days) Half-Life from Model Lake : 4.136E+014 hours (1.723E+013 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 1.39e-007 0.754 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.194 8.1e+003 0 Persistence Time: 1.73e+003 hr
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