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4-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]-2-methoxyphenyl 2-furoate
COc1cc(ccc1OC(=O)c2ccco2)C=C3C(=O)c4ccccc4C3=O
InChI=1S/C22H14O6/c1-26-19-12-13(8-9-17(19)28-22(25)18-7-4-10-27-18)11-16-20(23)14-5-2-3-6-15(14)21(16)24/h2-12H,1H3
KRBZMDMJWMHFOX-UHFFFAOYSA-N
CSID:998414, http://www.chemspider.com/Chemical-Structure.998414.html (accessed 16:09, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.84 (Adapted Stein & Brown method) Melting Pt (deg C): 219.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-011 (Modified Grain method) Subcooled liquid VP: 1.15E-008 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): 3.174 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.498E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -12.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8891 Biowin2 (Non-Linear Model) : 0.9575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4090 (weeks-months) Biowin4 (Primary Survey Model) : 3.5693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4617 Biowin6 (MITI Non-Linear Model): 0.1685 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7052 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 15.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 2.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.9933 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.006 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2492 Log Koc: 3.397 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E+000 L/mol-sec Kb Half-Life at pH 8: 7.082 days Kb Half-Life at pH 7: 70.824 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.293 (BCF = 19.65) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.135E+010 hours (3.806E+009 days) Half-Life from Model Lake : 9.966E+011 hours (4.152E+010 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 1.02e-005 3.07 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
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