Try beta.chemspider
- 5 of 5 defined stereocentres
Methyl 2,3,6-tri-O-benzyl-alpha-D-glucopyranoside
O([C@@H]2[C@@H](OCc1ccccc1)[C@H](O)[C@H](O[C@@H]2OC)COCc3ccccc3)Cc4ccccc4
InChI=1S/C28H32O6/c1-30-28-27(33-19-23-15-9-4-10-16-23)26(32-18-22-13-7-3-8-14-22)25(29)24(34-28)20-31-17-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25-,26+,27-,28+/m1/s1
ZNKMCQRFDSVZAX-DFLSAPQXSA-N
CSID:9158660, http://www.chemspider.com/Chemical-Structure.9158660.html (accessed 23:39, Apr 25, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.21 (Adapted Stein & Brown method) Melting Pt (deg C): 243.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-015 (Modified Grain method) Subcooled liquid VP: 1.81E-012 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): 0.2803 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-019 atm-m3/mole Group Method: 1.25E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.716E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -16.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6674 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3552 (weeks-months) Biowin4 (Primary Survey Model) : 3.2729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4332 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9726 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): 2.41E-010 Pa (1.81E-012 mm Hg) Log Koa (Koawin est ): 21.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+004 Octanol/air (Koa) model: 1.58E+009 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 = 112.3219 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.143 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 48.34 Log Koc: 1.684 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.036 (BCF = 1086) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 2.69E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.691E+015 hours (1.955E+014 days) Half-Life from Model Lake : 5.118E+016 hours (2.132E+015 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 1.37e-006 2.29 1000 Water 8.82 900 1000 Soil 76.7 1.8e+003 1000 Sediment 14.5 8.1e+003 0 Persistence Time: 2.14e+003 hr
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