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4-{[3-(Ethoxycarbonyl)-5-hydroxy-4-methoxy-2-methyl-1-benzofuran-6-yl]methyl}morpholin-4-ium
O=C(OCC)c2c(oc1cc(c(O)c(OC)c12)C[NH+]3CCOCC3)C
InChI=1S/C18H23NO6/c1-4-24-18(21)14-11(2)25-13-9-12(10-19-5-7-23-8-6-19)16(20)17(22-3)15(13)14/h9,20H,4-8,10H2,1-3H3/p+1
YMUHDWFKPLEOAO-UHFFFAOYSA-O
CSID:5985437, http://www.chemspider.com/Chemical-Structure.5985437.html (accessed 02:30, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.16 (Adapted Stein & Brown method) Melting Pt (deg C): 195.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-010 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 977.7 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.732E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -14.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5052 Biowin2 (Non-Linear Model) : 0.5520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2272 (months ) Biowin4 (Primary Survey Model) : 3.3232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3157 Biowin6 (MITI Non-Linear Model): 0.0736 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1532 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): 4.8E-006 Pa (3.6E-008 mm Hg) Log Koa (Koawin est ): 16.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.625 Octanol/air (Koa) model: 6.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 352.2725 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.861 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2806 Log Koc: 3.448 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.935 (BCF = 8.613) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.6E+012 hours (4E+011 days) Half-Life from Model Lake : 1.047E+014 hours (4.364E+012 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 2.55e-008 0.729 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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