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- Double-bond stereo
- 5 of 5 defined stereocentres
2-(beta-D-Glucopyranosyloxy)-5-hydroxybenzyl (2E)-3-(4-hydroxyphenyl)acrylate
c1cc(ccc1/C=C/C(=O)OCc2cc(ccc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-16-7-6-15(25)9-13(16)11-30-18(26)8-3-12-1-4-14(24)5-2-12/h1-9,17,19-25,27-29H,10-11H2/b8-3+/t17-,19-,20+,21-,22-/m1/s1
KFXQFMPBHLWREX-KJXTXGEBSA-N
CSID:17245252, http://www.chemspider.com/Chemical-Structure.17245252.html (accessed 15:35, May 11, 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) = 0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.17 (Adapted Stein & Brown method) Melting Pt (deg C): 290.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-020 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 1732 log Kow used: 0.61 (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: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-028 atm-m3/mole Group Method: 5.73E-037 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.645E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.61 (KowWin est) Log Kaw used: -25.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3593 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0343 (weeks ) Biowin4 (Primary Survey Model) : 4.0943 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8173 Biowin6 (MITI Non-Linear Model): 0.2298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0221 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): 5.77E-015 Pa (4.33E-017 mm Hg) Log Koa (Koawin est ): 26.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.2E+008 Octanol/air (Koa) model: 3.17E+013 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 = 186.5172 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 189.1772 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.678 Hrs (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 = 13.097 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 : 310.5 Log Koc: 2.492 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.794E-002 L/mol-sec Kb Half-Life at pH 8: 211.438 days Kb Half-Life at pH 7: 5.789 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.61 (estimated) Volatilization from Water: Henry LC: 7.72E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606E+024 hours (6.692E+022 days) Half-Life from Model Lake : 1.752E+025 hours (7.3E+023 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 7.81e-010 1.31 1000 Water 37 360 1000 Soil 63 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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