- Double-bond stereo
3,5-Dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl hexopyranoside
c1cc(ccc1/C=C/C(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+
WQCWELFQKXIPCN-ZZXKWVIFSA-N
CSID:5014411, http://www.chemspider.com/Chemical-Structure.5014411.html (accessed 02:39, Sep 22, 2023)
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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.89 (Adapted Stein & Brown method) Melting Pt (deg C): 299.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-021 (Modified Grain method) Subcooled liquid VP: 8.95E-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): 2637 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.658E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -26.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3145 Biowin2 (Non-Linear Model) : 0.9171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9589 (weeks ) Biowin4 (Primary Survey Model) : 3.9030 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7448 Biowin6 (MITI Non-Linear Model): 0.1274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6418 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.19E-015 Pa (8.95E-018 mm Hg) Log Koa (Koawin est ): 27.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E+009 Octanol/air (Koa) model: 2.71E+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 = 282.1958 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 284.8558 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.290 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.035 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 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 : 177.4 Log Koc: 2.249 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: 0.50 (estimated) Volatilization from Water: Henry LC: 7.01E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.741E+025 hours (7.253E+023 days) Half-Life from Model Lake : 1.899E+026 hours (7.913E+024 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.65e-010 0.879 1000 Water 37.4 360 1000 Soil 62.5 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 590 hr
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