- 8 of 9 defined stereocentres
4-O-beta-D-xylo-Hexopyranosyl-3-ulose-D-glucopyranose
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H](C(=O)[C@H]([C@H](O2)CO)O)O)O
InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1
HKKHTABTHSUDBP-ILXILVFVSA-N
CSID:389539, http://www.chemspider.com/Chemical-Structure.389539.html (accessed 04:25, Apr 19, 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) = -4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.06 (Adapted Stein & Brown method) Melting Pt (deg C): 253.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.11E-017 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 1e+006 log Kow used: -4.18 (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 : 8.49E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.184E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.18 (KowWin est) Log Kaw used: -14.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6614 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5185 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2115 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1607 Biowin6 (MITI Non-Linear Model): 0.4842 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0088 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): 2.95E-012 Pa (2.21E-014 mm Hg) Log Koa (Koawin est ): 10.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+006 Octanol/air (Koa) model: 0.00468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.3064 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 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: -4.18 (estimated) Volatilization from Water: Henry LC: 8.49E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.272E+013 hours (5.301E+011 days) Half-Life from Model Lake : 1.388E+014 hours (5.782E+012 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 0.107 1.2 1000 Water 38.4 208 1000 Soil 61.4 416 1000 Sediment 0.0665 1.87e+003 0 Persistence Time: 302 hr
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