Try beta.chemspider
- 5 of 5 defined stereocentres
2-Propionylphenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
CCC(=O)c1ccccc1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C23H28O11/c1-6-17(28)16-9-7-8-10-18(16)33-23-22(32-15(5)27)21(31-14(4)26)20(30-13(3)25)19(34-23)11-29-12(2)24/h7-10,19-23H,6,11H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1
DAYURJPHLJIOCM-XNBWIAOKSA-N
CSID:17463153, http://www.chemspider.com/Chemical-Structure.17463153.html (accessed 03:43, Apr 26, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.85 (Adapted Stein & Brown method) Melting Pt (deg C): 204.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-008 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): 38.66 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 164.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-020 atm-m3/mole Group Method: 6.14E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.649E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -17.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0069 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6090 (weeks-months) Biowin4 (Primary Survey Model) : 4.1155 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1681 Biowin6 (MITI Non-Linear Model): 0.7821 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5220 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 19.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 5.13E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5658 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2356 Log Koc: 3.372 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.284 (BCF = 0.5195) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 4.99E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.572E+016 hours (1.072E+015 days) Half-Life from Model Lake : 2.806E+017 hours (1.169E+016 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 5.11e-011 4.04 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
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