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- Double-bond stereo
(2Z)-2-(2-Furylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methylpropanoate
CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c3ccco3)/C2=O
InChI=1S/C17H14O5/c1-10(2)17(19)21-12-5-6-13-14(9-12)22-15(16(13)18)8-11-4-3-7-20-11/h3-10H,1-2H3/b15-8-
JTTCQLLHONPVQU-NVNXTCNLSA-N
CSID:1410645, http://www.chemspider.com/Chemical-Structure.1410645.html (accessed 15:36, May 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.25 (Adapted Stein & Brown method) Melting Pt (deg C): 152.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-007 (Modified Grain method) Subcooled liquid VP: 6.19E-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): 16.21 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6817 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 : 5.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.530E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -6.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9185 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5996 (weeks-months) Biowin4 (Primary Survey Model) : 3.7012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4871 Biowin6 (MITI Non-Linear Model): 0.3111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1770 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): 0.000825 Pa (6.19E-006 mm Hg) Log Koa (Koawin est ): 10.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00363 Octanol/air (Koa) model: 0.00266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.225 Octanol/air (Koa) model: 0.176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.6444 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 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): 0.171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1069 Log Koc: 3.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.581E+000 L/mol-sec Kb Half-Life at pH 8: 3.108 days Kb Half-Life at pH 7: 31.080 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.065 (BCF = 11.62) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 5.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.869E+005 hours (7788 days) Half-Life from Model Lake : 2.039E+006 hours (8.497E+004 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0263 1.37 1000 Water 14.6 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.799 8.1e+003 0 Persistence Time: 1.39e+003 hr
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