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- Double-bond stereo
1-Hydroxy-7-oxo-6-oxabicyclo[3.2.1]octane-3,4-diyl (2E,2'E)bis[3-(3,4-dihydroxyphenyl)acrylate]
O=C1OC4CC1(O)CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C4OC(=O)\C=C\c3ccc(O)c(O)c3
InChI=1S/C25H22O11/c26-15-5-1-13(9-17(15)28)3-7-21(30)34-19-11-25(33)12-20(35-24(25)32)23(19)36-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,33H,11-12H2/b7-3+,8-4+
ZLYIWYCHNAZAQI-FCXRPNKRSA-N
CSID:8293208, http://www.chemspider.com/Chemical-Structure.8293208.html (accessed 15:41, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.99 (Adapted Stein & Brown method) Melting Pt (deg C): 306.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-020 (Modified Grain method) Subcooled liquid VP: 9.4E-017 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): 8256 log Kow used: 0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 552.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.338E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -27.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3121 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5317 (weeks-months) Biowin4 (Primary Survey Model) : 3.8208 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7358 Biowin6 (MITI Non-Linear Model): 0.2222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3520 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): 1.25E-014 Pa (9.4E-017 mm Hg) Log Koa (Koawin est ): 27.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+008 Octanol/air (Koa) model: 1.08E+015 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 = 102.8780 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 108.1980 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (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 : 3.502E+005 Log Koc: 5.544 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 = 0.500 (BCF = 3.162) log Kow used: 0.04 (estimated) Volatilization from Water: Henry LC: 6.12E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.136E+026 hours (8.899E+024 days) Half-Life from Model Lake : 2.33E+027 hours (9.708E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.89e-012 2.1 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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