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- 5 of 5 defined stereocentres
4-Methoxyphenyl 2-O-benzoyl-3-O-benzyl-beta-D-glucopyranoside
O=C(O[C@@H]3[C@@H](OCc1ccccc1)[C@H](O)[C@H](O[C@H]3Oc2ccc(OC)cc2)CO)c4ccccc4
InChI=1S/C27H28O8/c1-31-20-12-14-21(15-13-20)33-27-25(35-26(30)19-10-6-3-7-11-19)24(23(29)22(16-28)34-27)32-17-18-8-4-2-5-9-18/h2-15,22-25,27-29H,16-17H2,1H3/t22-,23-,24+,25-,27-/m1/s1
GPWXOZXYHDFENC-ZANOAUCBSA-N
CSID:9158872, http://www.chemspider.com/Chemical-Structure.9158872.html (accessed 13:23, May 10, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.17 (Adapted Stein & Brown method) Melting Pt (deg C): 264.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-017 (Modified Grain method) Subcooled liquid VP: 1.54E-014 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): 0.09113 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-020 atm-m3/mole Group Method: 1.41E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.525E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -18.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8357 Biowin2 (Non-Linear Model) : 0.9767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5079 (weeks-months) Biowin4 (Primary Survey Model) : 3.7869 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5134 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3517 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): 2.05E-012 Pa (1.54E-014 mm Hg) Log Koa (Koawin est ): 22.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+006 Octanol/air (Koa) model: 1.36E+010 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 = 95.5610 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.343 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 : 35.07 Log Koc: 1.545 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.274 (BCF = 188.1) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 2.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.654E+016 hours (2.356E+015 days) Half-Life from Model Lake : 6.168E+017 hours (2.57E+016 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 1.58e-005 2.69 1000 Water 9.36 900 1000 Soil 79.3 1.8e+003 1000 Sediment 11.3 8.1e+003 0 Persistence Time: 2.07e+003 hr
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