Try beta.chemspider
- 5 of 5 defined stereocentres
4-(2-Hydroxy-2-propanyl)benzyl beta-D-glucopyranoside
CC(C)(c1ccc(cc1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI=1S/C16H24O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-21H,7-8H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
CIJUQACRMUCHNB-UXXRCYHCSA-N
CSID:9998286, http://www.chemspider.com/Chemical-Structure.9998286.html (accessed 16:45, Apr 23, 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) = -0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.29 (Adapted Stein & Brown method) Melting Pt (deg C): 215.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-011 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): 4.379e+004 log Kow used: -0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.105E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.84 (KowWin est) Log Kaw used: -14.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3475 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8839 (weeks ) Biowin4 (Primary Survey Model) : 3.7189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5400 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1934 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): 1.6E-009 Pa (1.2E-011 mm Hg) Log Koa (Koawin est ): 13.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+003 Octanol/air (Koa) model: 9.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.7193 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.718 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 = 0.500 (BCF = 3.162) log Kow used: -0.84 (estimated) Volatilization from Water: Henry LC: 8.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+013 hours (4.939E+011 days) Half-Life from Model Lake : 1.293E+014 hours (5.388E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000221 3.43 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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