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Ethyl 2-methyl-5-(propionyloxy)-1-benzofuran-3-carboxylate
CCC(=O)Oc1ccc2c(c1)c(c(o2)C)C(=O)OCC
InChI=1S/C15H16O5/c1-4-13(16)20-10-6-7-12-11(8-10)14(9(3)19-12)15(17)18-5-2/h6-8H,4-5H2,1-3H3
NCLBCYYYSZLZNF-UHFFFAOYSA-N
CSID:746877, http://www.chemspider.com/Chemical-Structure.746877.html (accessed 14:42, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.04 (Adapted Stein & Brown method) Melting Pt (deg C): 79.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-005 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 17.25 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.723E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -5.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0190 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7942 (weeks ) Biowin4 (Primary Survey Model) : 3.8385 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7434 Biowin6 (MITI Non-Linear Model): 0.7325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4146 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 8.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 0.00024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.0188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9523 E-12 cm3/molecule-sec Half-Life = 0.596 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1230 Log Koc: 3.090 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.140E+000 L/mol-sec Kb Half-Life at pH 8: 7.036 days Kb Half-Life at pH 7: 70.365 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.995 (BCF = 98.89) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 7.91E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.23E+004 hours (512.7 days) Half-Life from Model Lake : 1.344E+005 hours (5599 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.627 14.3 1000 Water 20.5 360 1000 Soil 78 720 1000 Sediment 0.909 3.24e+003 0 Persistence Time: 582 hr
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