- 4 of 4 defined stereocentres
3-O-Methyl-D-glucose
CO[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O CopyCopied
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1 CopyCopied
RMTFNDVZYPHUEF-XZBKPIIZSA-N CopyCopied
CSID:8626, http://www.chemspider.com/Chemical-Structure.8626.html (accessed 15:34, Dec 5, 2020) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.62 (Adapted Stein & Brown method) Melting Pt (deg C): 111.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-008 (Modified Grain method) Subcooled liquid VP: 6.05E-007 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): 1e+006 log Kow used: -3.05 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.157E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.05 (KowWin est) Log Kaw used: -9.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2273 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4236 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2723 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0390 Biowin6 (MITI Non-Linear Model): 0.9740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5155 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): 8.07E-005 Pa (6.05E-007 mm Hg) Log Koa (Koawin est ): 6.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0372 Octanol/air (Koa) model: 2.84E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.573 Mackay model : 0.748 Octanol/air (Koa) model: 2.28E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7471 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.661 (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: -3.05 (estimated) Volatilization from Water: Henry LC: 1.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.34E+007 hours (1.808E+006 days) Half-Life from Model Lake : 4.734E+008 hours (1.973E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00163 2.34 1000 Water 34.5 208 1000 Soil 65.4 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 386 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight