Try beta.chemspider
2-(4-Ethylbenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CCc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OC(=O)c4c(oc5c4cc(cc5)OCC)C
InChI=1S/C29H24O6/c1-4-18-6-8-19(9-7-18)14-26-28(30)22-12-10-21(16-25(22)35-26)34-29(31)27-17(3)33-24-13-11-20(32-5-2)15-23(24)27/h6-16H,4-5H2,1-3H3
CNCQFAWQWGKWPS-UHFFFAOYSA-N
CSID:3916924, http://www.chemspider.com/Chemical-Structure.3916924.html (accessed 15:13, Apr 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) = 7.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.13 (Adapted Stein & Brown method) Melting Pt (deg C): 258.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-013 (Modified Grain method) Subcooled liquid VP: 8.25E-011 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): 0.0005954 log Kow used: 7.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030536 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 : 3.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.402E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.35 (KowWin est) Log Kaw used: -8.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5994 Biowin2 (Non-Linear Model) : 0.4889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0651 (months ) Biowin4 (Primary Survey Model) : 3.3089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0948 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0520 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): 1.1E-008 Pa (8.25E-011 mm Hg) Log Koa (Koawin est ): 16.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 273 Octanol/air (Koa) model: 3.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.2244 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.973 Min Ozone Reaction: OVERALL Ozone Rate Constant = 3.085000 E-17 cm3/molecule-sec Half-Life = 0.371 Days (at 7E11 mol/cm3) Half-Life = 8.915 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.135E+004 Log Koc: 4.961 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.898E-002 L/mol-sec Kb Half-Life at pH 8: 163.788 days Kb Half-Life at pH 7: 4.484 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.324 (BCF = 2.107e+004) log Kow used: 7.36 (estimated) Volatilization from Water: Henry LC: 3.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.208E+007 hours (1.337E+006 days) Half-Life from Model Lake : 3.5E+008 hours (1.458E+007 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00696 0.705 1000 Water 1.47 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.67e+003 hr
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