Try beta.chemspider
- 4 of 4 defined stereocentres
2,3,4,5,6-Penta-O-acetyl-1-phenyl-D-glucose
CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C22H26O11/c1-12(23)29-11-18(30-13(2)24)20(31-14(3)25)22(33-16(5)27)21(32-15(4)26)19(28)17-9-7-6-8-10-17/h6-10,18,20-22H,11H2,1-5H3/t18-,20-,21+,22+/m1/s1
GXCYBJAMCHUZBF-YJMBLLCNSA-N
CSID:2010772, http://www.chemspider.com/Chemical-Structure.2010772.html (accessed 19:28, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.94 (Adapted Stein & Brown method) Melting Pt (deg C): 164.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-009 (Modified Grain method) Subcooled liquid VP: 8.3E-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): 149.6 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2091.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -15.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5313 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8690 (weeks ) Biowin4 (Primary Survey Model) : 4.3022 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0508 Biowin6 (MITI Non-Linear Model): 0.9454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0092 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): 1.11E-005 Pa (8.3E-008 mm Hg) Log Koa (Koawin est ): 16.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.271 Octanol/air (Koa) model: 4.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9718 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.017E+004 Log Koc: 4.955 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.265E-001 L/mol-sec Kb Half-Life at pH 8: 12.804 days Kb Half-Life at pH 7: 128.044 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.734 (BCF = 0.1846) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 1.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.664E+013 hours (3.193E+012 days) Half-Life from Model Lake : 8.36E+014 hours (3.483E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.9e-009 8.29 1000 Water 34.2 360 1000 Soil 65.8 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 613 hr
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