Methyl 5-{[5-(methoxycarbonyl)-2-methyl-3-furyl]methoxy}-2-methyl-1-benzofuran-3-carboxylate
Cc1c(cc(o1)C(=O)OC)COc2ccc3c(c2)c(c(o3)C)C(=O)OC
InChI=1S/C19H18O7/c1-10-12(7-16(25-10)18(20)22-3)9-24-13-5-6-15-14(8-13)17(11(2)26-15)19(21)23-4/h5-8H,9H2,1-4H3
RKEHNDHIIBVEJV-UHFFFAOYSA-N
CSID:856384, http://www.chemspider.com/Chemical-Structure.856384.html (accessed 12:08, Mar 29, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.08 (Adapted Stein & Brown method) Melting Pt (deg C): 163.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-008 (Modified Grain method) Subcooled liquid VP: 1.53E-006 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): 1.388 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.974E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -8.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1666 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4799 (weeks-months) Biowin4 (Primary Survey Model) : 3.7287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5897 Biowin6 (MITI Non-Linear Model): 0.3554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0661 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): 0.000204 Pa (1.53E-006 mm Hg) Log Koa (Koawin est ): 12.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0147 Octanol/air (Koa) model: 0.773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.347 Mackay model : 0.541 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.6291 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.448 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9475 Log Koc: 3.977 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.447E-001 L/mol-sec Kb Half-Life at pH 8: 55.425 days Kb Half-Life at pH 7: 1.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.545 (BCF = 350.8) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.796E+006 hours (3.665E+005 days) Half-Life from Model Lake : 9.596E+007 hours (3.998E+006 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.00147 2.9 1000 Water 10.7 900 1000 Soil 85.2 1.8e+003 1000 Sediment 4.12 8.1e+003 0 Persistence Time: 1.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight