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- Double-bond stereo
(2Z)-6-Hydroxy-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one
COc1cc(cc(c1OC)OC)/C=C\2/C(=O)c3ccc(cc3O2)O
InChI=1S/C18H16O6/c1-21-15-7-10(8-16(22-2)18(15)23-3)6-14-17(20)12-5-4-11(19)9-13(12)24-14/h4-9,19H,1-3H3/b14-6-
BJFMTVYSEMXVAK-NSIKDUERSA-N
CSID:793697, http://www.chemspider.com/Chemical-Structure.793697.html (accessed 22:04, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.61 (Adapted Stein & Brown method) Melting Pt (deg C): 196.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-010 (Modified Grain method) Subcooled liquid VP: 3.09E-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): 215.7 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.673E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -12.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2415 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2750 (weeks-months) Biowin4 (Primary Survey Model) : 3.7000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7468 Biowin6 (MITI Non-Linear Model): 0.5860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4476 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): 4.12E-006 Pa (3.09E-008 mm Hg) Log Koa (Koawin est ): 15.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.728 Octanol/air (Koa) model: 378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.0438 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 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): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.736E+004 Log Koc: 4.240 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 = 0.415 (BCF = 2.6) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 5.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.925E+011 hours (8.022E+009 days) Half-Life from Model Lake : 2.1E+012 hours (8.752E+010 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 1.74e-006 0.775 1000 Water 15.7 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 1.66e+003 hr
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