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- Double-bond stereo
- 5 of 5 defined stereocentres
2-(1-Hydroxy-4-oxo-2,5-cyclohexadien-1-yl)ethyl 6-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O
InChI=1S/C23H26O10/c24-15-4-1-14(2-5-15)3-6-18(26)32-13-17-19(27)20(28)21(29)22(33-17)31-12-11-23(30)9-7-16(25)8-10-23/h1-10,17,19-22,24,27-30H,11-13H2/b6-3+/t17-,19-,20+,21-,22-/m1/s1
IWMPEDMJSGFILP-FPULVWICSA-N
CSID:8542523, http://www.chemspider.com/Chemical-Structure.8542523.html (accessed 10:23, May 13, 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) = 0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.06 (Adapted Stein & Brown method) Melting Pt (deg C): 285.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-019 (Modified Grain method) Subcooled liquid VP: 1.13E-016 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): 2627 log Kow used: 0.30 (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 Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.451E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.30 (KowWin est) Log Kaw used: -23.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4217 Biowin2 (Non-Linear Model) : 0.0140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6018 (weeks-months) Biowin4 (Primary Survey Model) : 3.6424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6965 Biowin6 (MITI Non-Linear Model): 0.0713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3013 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): 1.51E-014 Pa (1.13E-016 mm Hg) Log Koa (Koawin est ): 24.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+008 Octanol/air (Koa) model: 4.89E+011 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 = 153.0559 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 155.7159 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.400000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.450000 E-17 cm3/molecule-sec [Trans-] Half-Life = 19.646 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.226 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec Kb Half-Life at pH 8: 325.074 days Kb Half-Life at pH 7: 8.900 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.30 (estimated) Volatilization from Water: Henry LC: 2.45E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.139E+022 hours (2.141E+021 days) Half-Life from Model Lake : 5.606E+023 hours (2.336E+022 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 5.47e-009 1.55 1000 Water 45.1 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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