- Double-bond stereo
- 5 of 5 defined stereocentres
3,5-Dihydroxy-2-[(1E)-3-(4-hydroxyphenyl)-3-oxo-1-propen-1-yl]phenyl 6-O-acetyl-beta-D-glucopyranoside
O=C(c1ccc(O)cc1)\C=C\c3c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(=O)C)cc(O)cc3O
InChI=1S/C23H24O11/c1-11(24)32-10-19-20(29)21(30)22(31)23(34-19)33-18-9-14(26)8-17(28)15(18)6-7-16(27)12-2-4-13(25)5-3-12/h2-9,19-23,25-26,28-31H,10H2,1H3/b7-6+/t19-,20-,21+,22-,23-/m1/s1
WIYOWGDFZRKGDM-UMQAUZKISA-N
CSID:8823612, http://www.chemspider.com/Chemical-Structure.8823612.html (accessed 09:54, Mar 28, 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) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.82 (Adapted Stein & Brown method) Melting Pt (deg C): 302.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-021 (Modified Grain method) Subcooled liquid VP: 5.57E-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): 1392 log Kow used: 0.52 (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: Esters Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.977E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -30.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3099 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8463 (weeks ) Biowin4 (Primary Survey Model) : 3.9419 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8027 Biowin6 (MITI Non-Linear Model): 0.1576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6013 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): 7.43E-016 Pa (5.57E-018 mm Hg) Log Koa (Koawin est ): 31.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04E+009 Octanol/air (Koa) model: 5.48E+018 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 = 279.9152 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 282.5752 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.512 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.253 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 : 45.8 Log Koc: 1.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec Kb Half-Life at pH 8: 30.478 days Kb Half-Life at pH 7: 304.777 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.52 (estimated) Volatilization from Water: Henry LC: 3.63E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.521E+029 hours (1.467E+028 days) Half-Life from Model Lake : 3.841E+030 hours (1.6E+029 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 3.09e-014 0.886 1000 Water 37.3 360 1000 Soil 62.6 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 590 hr
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