Try beta.chemspider
- 5 of 5 defined stereocentres
2-(3,4-Dihydroxyphenyl)ethyl 2-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside
c1cc(c(cc1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)Cc3ccc(c(c3)O)O)O)O
InChI=1S/C22H26O11/c23-10-17-19(29)20(30)21(33-18(28)9-12-2-4-14(25)16(27)8-12)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20+,21-,22-/m1/s1
QAOKYQQABTYYAS-MIUGBVLSSA-N
CSID:17250108, http://www.chemspider.com/Chemical-Structure.17250108.html (accessed 19:38, Jul 27, 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) = -0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.57 (Adapted Stein & Brown method) Melting Pt (deg C): 303.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-021 (Modified Grain method) Subcooled liquid VP: 5.25E-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): 5501 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7778e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.563E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -31.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0537 Biowin2 (Non-Linear Model) : 0.8517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8470 (weeks ) Biowin4 (Primary Survey Model) : 3.7943 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5104 Biowin6 (MITI Non-Linear Model): 0.0448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6477 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): 7E-016 Pa (5.25E-018 mm Hg) Log Koa (Koawin est ): 31.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+009 Octanol/air (Koa) model: 4.53E+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 = 162.5125 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.790 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 122.8 Log Koc: 2.089 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.523E-001 L/mol-sec Kb Half-Life at pH 8: 52.684 days Kb Half-Life at pH 7: 1.442 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.11 (estimated) Volatilization from Water: Henry LC: 1.03E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.228E+030 hours (5.115E+028 days) Half-Life from Model Lake : 1.339E+031 hours (5.58E+029 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 9.46e-015 1.58 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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