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Methyl 5-{[2-methoxy-4-(methoxycarbonyl)phenoxy]methyl}-2-furoate
COc1cc(ccc1OCc2ccc(o2)C(=O)OC)C(=O)OC
InChI=1S/C16H16O7/c1-19-14-8-10(15(17)20-2)4-6-12(14)22-9-11-5-7-13(23-11)16(18)21-3/h4-8H,9H2,1-3H3
YBZMNFCMCOLGMY-UHFFFAOYSA-N
CSID:1958717, http://www.chemspider.com/Chemical-Structure.1958717.html (accessed 15:17, Apr 26, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.79 (Adapted Stein & Brown method) Melting Pt (deg C): 111.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-006 (Modified Grain method) Subcooled liquid VP: 2.56E-005 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): 139.2 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 109.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.081E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -8.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2072 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6555 (weeks-months) Biowin4 (Primary Survey Model) : 3.9978 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8238 Biowin6 (MITI Non-Linear Model): 0.7943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8126 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): 0.00341 Pa (2.56E-005 mm Hg) Log Koa (Koawin est ): 10.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000879 Octanol/air (Koa) model: 0.0132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0308 Mackay model : 0.0657 Octanol/air (Koa) model: 0.513 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2705 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 409.8 Log Koc: 2.613 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.129E-001 L/mol-sec Kb Half-Life at pH 8: 71.075 days Kb Half-Life at pH 7: 1.946 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.946 (BCF = 8.839) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 6.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.663E+007 hours (6.93E+005 days) Half-Life from Model Lake : 1.814E+008 hours (7.56E+006 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.000595 5.67 1000 Water 20.7 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.0952 8.1e+003 0 Persistence Time: 1.49e+003 hr
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