Try beta.chemspider
- 4 of 5 defined stereocentres
1-O-Acetyl-2,3,4-tri-O-benzyl-6-deoxy-L-galactopyranose
O=C(OC4O[C@H]([C@@H](OCc1ccccc1)[C@@H](OCc2ccccc2)[C@@H]4OCc3ccccc3)C)C
InChI=1S/C29H32O6/c1-21-26(31-18-23-12-6-3-7-13-23)27(32-19-24-14-8-4-9-15-24)28(29(34-21)35-22(2)30)33-20-25-16-10-5-11-17-25/h3-17,21,26-29H,18-20H2,1-2H3/t21-,26+,27+,28-,29?/m0/s1
OOQYKGWPDLNECP-BEXAOBPZSA-N
CSID:9277992, http://www.chemspider.com/Chemical-Structure.9277992.html (accessed 15:25, Apr 29, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.23 (Adapted Stein & Brown method) Melting Pt (deg C): 236.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.11E-012 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 0.1702 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-016 atm-m3/mole Group Method: 2.56E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.620E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -13.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3103 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3176 (weeks-months) Biowin4 (Primary Survey Model) : 3.3648 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3368 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7819 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 18.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 5.28E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.3930 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2229 Log Koc: 3.348 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.406E+000 L/mol-sec Kb Half-Life at pH 8: 5.704 days Kb Half-Life at pH 7: 57.040 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.703 (BCF = 504.2) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 2.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.275E+012 hours (1.781E+011 days) Half-Life from Model Lake : 4.663E+013 hours (1.943E+012 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 2.14e-006 2.08 1000 Water 10.2 900 1000 Soil 83.4 1.8e+003 1000 Sediment 6.38 8.1e+003 0 Persistence Time: 1.97e+003 hr
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