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- Double-bond stereo
2'-(3,4-Dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-5-methyl-3H,4'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione
CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O
InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+
ZGKUEJPXTILOCD-GORDUTHDSA-N
CSID:8609895, http://www.chemspider.com/Chemical-Structure.8609895.html (accessed 00:52, Apr 25, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.53 (Adapted Stein & Brown method) Melting Pt (deg C): 307.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-019 (Modified Grain method) Subcooled liquid VP: 4E-016 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): 140 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.182E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -25.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2930 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2911 (weeks-months) Biowin4 (Primary Survey Model) : 3.3732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1901 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8230 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): 5.33E-014 Pa (4E-016 mm Hg) Log Koa (Koawin est ): 27.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.62E+007 Octanol/air (Koa) model: 2.89E+014 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 = 366.0736 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 372.5336 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.037 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.672 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 10.787499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 11.837500 E-17 cm3/molecule-sec [Trans-] Half-Life = 152.977 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 139.408 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 : 1.392E+004 Log Koc: 4.144 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 = 0.678 (BCF = 4.767) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.28E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.836E+023 hours (4.098E+022 days) Half-Life from Model Lake : 1.073E+025 hours (4.471E+023 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 7.03e-011 0.55 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
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