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- Double-bond stereo
(2Z)-2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl propionate
CCC(=O)Oc1ccc2c(c1)O/C(=C\c3ccco3)/C2=O
InChI=1S/C16H12O5/c1-2-15(17)20-11-5-6-12-13(9-11)21-14(16(12)18)8-10-4-3-7-19-10/h3-9H,2H2,1H3/b14-8-
MKNWMFNXCVCFLZ-ZSOIEALJSA-N
CSID:1518014, http://www.chemspider.com/Chemical-Structure.1518014.html (accessed 01:41, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.64 (Adapted Stein & Brown method) Melting Pt (deg C): 150.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-007 (Modified Grain method) Subcooled liquid VP: 8.02E-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): 44.42 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.520E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -6.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9251 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6306 (weeks-months) Biowin4 (Primary Survey Model) : 3.7215 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6285 Biowin6 (MITI Non-Linear Model): 0.5299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0944 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): 0.00107 Pa (8.02E-006 mm Hg) Log Koa (Koawin est ): 9.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00281 Octanol/air (Koa) model: 0.00138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.092 Mackay model : 0.183 Octanol/air (Koa) model: 0.0992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1653 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.439 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 677.3 Log Koc: 2.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.023E+000 L/mol-sec Kb Half-Life at pH 8: 1.332 days Kb Half-Life at pH 7: 13.319 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.744 (BCF = 5.541) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 4.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.425E+005 hours (1.011E+004 days) Half-Life from Model Lake : 2.646E+006 hours (1.103E+005 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.0225 1.37 1000 Water 15.3 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.327 8.1e+003 0 Persistence Time: 1.4e+003 hr
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