- 3 of 4 defined stereocentres
2-Deoxy-D-arabino-hexopyranose
C1[C@H]([C@@H]([C@H](OC1O)CO)O)O CopyCopied
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 CopyCopied
PMMURAAUARKVCB-CERMHHMHSA-N CopyCopied
CSID:388402, http://www.chemspider.com/Chemical-Structure.388402.html (accessed 21:07, Sep 26, 2017) 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) = -2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.27 (Adapted Stein & Brown method) Melting Pt (deg C): 107.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-007 (Modified Grain method) Subcooled liquid VP: 1.8E-006 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: -2.76 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-013 atm-m3/mole Group Method: 8.48E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.005E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.76 (KowWin est) Log Kaw used: -10.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9570 Biowin2 (Non-Linear Model) : 0.8481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4676 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1190 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9887 Biowin6 (MITI Non-Linear Model): 0.8634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1737 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): 0.00024 Pa (1.8E-006 mm Hg) Log Koa (Koawin est ): 8.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0125 Octanol/air (Koa) model: 3.93E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.311 Mackay model : 0.5 Octanol/air (Koa) model: 0.00313 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3881 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.346 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.406 (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: -2.76 (estimated) Volatilization from Water: Henry LC: 2.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.82E+009 hours (1.175E+008 days) Half-Life from Model Lake : 3.076E+010 hours (1.282E+009 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 1.4e-005 2.69 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight