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Ethyl 4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CCOC(=O)c1c(c2c(cccc2o1)O)C
InChI=1S/C12H12O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h4-6,13H,3H2,1-2H3
NBTXBAOGAXOKEV-UHFFFAOYSA-N
CSID:654587, http://www.chemspider.com/Chemical-Structure.654587.html (accessed 22:36, Apr 23, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.60 (Adapted Stein & Brown method) Melting Pt (deg C): 120.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-006 (Modified Grain method) Subcooled liquid VP: 4.85E-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): 665.5 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2693.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.382E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -7.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9874 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8342 (weeks ) Biowin4 (Primary Survey Model) : 3.7301 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5809 Biowin6 (MITI Non-Linear Model): 0.5546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3770 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): 0.00647 Pa (4.85E-005 mm Hg) Log Koa (Koawin est ): 10.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000464 Octanol/air (Koa) model: 0.00558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0165 Mackay model : 0.0358 Octanol/air (Koa) model: 0.309 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8061 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2402 Log Koc: 3.381 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 = 1.367 (BCF = 23.28) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 5.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.687E+006 hours (7.03E+004 days) Half-Life from Model Lake : 1.841E+007 hours (7.669E+005 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.00916 4.02 1000 Water 18 360 1000 Soil 81.8 720 1000 Sediment 0.169 3.24e+003 0 Persistence Time: 751 hr
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