Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
2-(3,4-Dihydroxyphenyl)ethyl 2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-glucopyranoside
O=C(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OCCc1ccc(O)c(O)c1)CO)\C=C\c3ccc(O)c(OC)c3
InChI=1S/C24H28O11/c1-32-18-11-13(3-6-16(18)27)4-7-20(29)35-23-22(31)21(30)19(12-25)34-24(23)33-9-8-14-2-5-15(26)17(28)10-14/h2-7,10-11,19,21-28,30-31H,8-9,12H2,1H3/b7-4+/t19-,21-,22+,23-,24-/m1/s1
CELUHKZRIDESEX-STMWSHLUSA-N
CSID:9288874, http://www.chemspider.com/Chemical-Structure.9288874.html (accessed 21:36, May 19, 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.56 (Adapted Stein & Brown method) Melting Pt (deg C): 304.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-021 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 1197 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4397e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-031 atm-m3/mole Group Method: 2.13E-038 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.521E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -29.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0027 Biowin2 (Non-Linear Model) : 0.8948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7498 (weeks-months) Biowin4 (Primary Survey Model) : 3.8627 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6325 Biowin6 (MITI Non-Linear Model): 0.0587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6402 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): 5.08E-016 Pa (3.81E-018 mm Hg) Log Koa (Koawin est ): 29.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E+009 Octanol/air (Koa) model: 1.04E+017 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 = 171.7000 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 174.3600 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.736 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 : 99.55 Log Koc: 1.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec Kb Half-Life at pH 8: 2.579 years Kb Half-Life at pH 7: 25.792 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.47 (estimated) Volatilization from Water: Henry LC: 1.71E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.598E+027 hours (3.166E+026 days) Half-Life from Model Lake : 8.289E+028 hours (3.454E+027 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 1.28e-012 1.41 1000 Water 44.5 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 999 hr
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