- Double-bond stereo
(4Z)-3-(3,4-Dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-8-hydroxy-4-(2-oxopropylidene)-3a,4-dihydro-1H,3H-furo[3,4-c]oxepin-1-one
CC(=O)/C=C\1/C2C(OC(=O)C2=C(C=C(O1)/C=C/c3ccc(c(c3)O)O)O)c4ccc(c(c4)O)O
InChI=1S/C25H20O9/c1-12(26)8-21-23-22(25(32)34-24(23)14-4-7-17(28)19(30)10-14)20(31)11-15(33-21)5-2-13-3-6-16(27)18(29)9-13/h2-11,23-24,27-31H,1H3/b5-2+,21-8-
ZHEIBRWXIBOUFZ-JSZABBEQSA-N
CSID:20143993, http://www.chemspider.com/Chemical-Structure.20143993.html (accessed 22:43, Apr 17, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.53 (Adapted Stein & Brown method) Melting Pt (deg C): 321.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-021 (Modified Grain method) Subcooled liquid VP: 8.26E-018 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): 342.9 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.736E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -28.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9821 Biowin2 (Non-Linear Model) : 0.7963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6674 (weeks-months) Biowin4 (Primary Survey Model) : 3.6629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2886 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0593 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-015 Pa (8.26E-018 mm Hg) Log Koa (Koawin est ): 29.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+009 Octanol/air (Koa) model: 7.38E+016 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 = 291.7133 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 298.1733 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.400 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.828 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 9.386250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 10.436251 E-17 cm3/molecule-sec [Trans-] Half-Life = 175.814 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 158.126 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 7275 Log Koc: 3.862 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 = 0.316 (BCF = 2.069) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 1.7E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.422E+026 hours (3.093E+025 days) Half-Life from Model Lake : 8.097E+027 hours (3.374E+026 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 5.75e-012 0.677 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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