Try beta.chemspider
- 5 of 5 defined stereocentres
4-Methoxyphenyl 3-O-benzyl-beta-D-glucopyranoside
O(c1ccc(OC)cc1)[C@@H]3O[C@@H]([C@@H](O)[C@H](OCc2ccccc2)[C@H]3O)CO
InChI=1S/C20H24O7/c1-24-14-7-9-15(10-8-14)26-20-18(23)19(17(22)16(11-21)27-20)25-12-13-5-3-2-4-6-13/h2-10,16-23H,11-12H2,1H3/t16-,17-,18-,19+,20-/m1/s1
CZPFTCBIXZWFIZ-LTFPLMDUSA-N
CSID:8722916, http://www.chemspider.com/Chemical-Structure.8722916.html (accessed 15:17, Jun 16, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.95 (Adapted Stein & Brown method) Melting Pt (deg C): 226.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-014 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 33.83 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-018 atm-m3/mole Group Method: 2.81E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.167E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -16.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7417 Biowin2 (Non-Linear Model) : 0.6116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7357 (weeks-months) Biowin4 (Primary Survey Model) : 3.8327 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5995 Biowin6 (MITI Non-Linear Model): 0.1054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5716 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): 2.84E-010 Pa (2.13E-012 mm Hg) Log Koa (Koawin est ): 18.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+004 Octanol/air (Koa) model: 9.84E+005 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 = 99.5001 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.290 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 : 10 Log Koc: 1.000 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 = 0.545 (BCF = 3.51) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 1.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.454E+014 hours (2.689E+013 days) Half-Life from Model Lake : 7.041E+015 hours (2.934E+014 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 9.17e-006 2.58 1000 Water 16.4 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 1.63e+003 hr
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