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- Double-bond stereo
(2Z)-6-[(4-Methylbenzyl)oxy]-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one
Cc1ccc(cc1)COc2ccc3c(c2)O/C(=C\c4cc(c(cc4OC)OC)OC)/C3=O
InChI=1S/C26H24O6/c1-16-5-7-17(8-6-16)15-31-19-9-10-20-22(13-19)32-25(26(20)27)12-18-11-23(29-3)24(30-4)14-21(18)28-2/h5-14H,15H2,1-4H3/b25-12-
KHOSNNIXTTXMDZ-ROTLSHHCSA-N
CSID:1387110, http://www.chemspider.com/Chemical-Structure.1387110.html (accessed 02:34, May 5, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.18 (Adapted Stein & Brown method) Melting Pt (deg C): 236.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-012 (Modified Grain method) Subcooled liquid VP: 1.44E-009 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): 0.03363 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00034493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -10.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2627 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8555 (months ) Biowin4 (Primary Survey Model) : 3.5186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5866 Biowin6 (MITI Non-Linear Model): 0.2383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2159 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): 1.92E-007 Pa (1.44E-009 mm Hg) Log Koa (Koawin est ): 16.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.6 Octanol/air (Koa) model: 8E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.7372 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 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 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.185E+006 Log Koc: 6.340 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.749 (BCF = 560.9) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 2.79E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.364E+009 hours (1.818E+008 days) Half-Life from Model Lake : 4.761E+010 hours (1.984E+009 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.000775 0.762 1000 Water 3.85 1.44e+003 1000 Soil 58.5 2.88e+003 1000 Sediment 37.6 1.3e+004 0 Persistence Time: 4.3e+003 hr
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