Try beta.chemspider
4-(Ethoxycarbonyl)-3-furoic acid
CCOC(=O)c1cocc1C(=O)O
InChI=1S/C8H8O5/c1-2-13-8(11)6-4-12-3-5(6)7(9)10/h3-4H,2H2,1H3,(H,9,10)
KYXWQEYKJFHYIX-UHFFFAOYSA-N
CSID:238867, http://www.chemspider.com/Chemical-Structure.238867.html (accessed 00:11, Jul 6, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.56 (Adapted Stein & Brown method) Melting Pt (deg C): 93.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000319 (Modified Grain method) Subcooled liquid VP: 0.00145 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): 2396 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.226E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -7.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0109 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0203 (weeks ) Biowin4 (Primary Survey Model) : 3.8188 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9513 Biowin6 (MITI Non-Linear Model): 0.9421 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0291 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): 0.193 Pa (0.00145 mm Hg) Log Koa (Koawin est ): 8.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-005 Octanol/air (Koa) model: 0.000241 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00056 Mackay model : 0.00124 Octanol/air (Koa) model: 0.0189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7534 E-12 cm3/molecule-sec Half-Life = 1.859 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.949E-001 L/mol-sec Kb Half-Life at pH 8: 41.161 days Kb Half-Life at pH 7: 1.127 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 9.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.589E+005 hours (3.579E+004 days) Half-Life from Model Lake : 9.37E+006 hours (3.904E+005 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.019 44.6 1000 Water 28.3 360 1000 Soil 71.7 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 657 hr
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