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- 11 of 11 defined stereocentres
beta-D-Fructofuranosyl 2-O-L-threonyl-alpha-D-glucopyranoside
C[C@H]([C@@H](C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O)O)N)O
InChI=1S/C16H29NO13/c1-5(21)8(17)14(26)28-12-11(24)9(22)6(2-18)27-15(12)30-16(4-20)13(25)10(23)7(3-19)29-16/h5-13,15,18-25H,2-4,17H2,1H3/t5-,6-,7-,8+,9-,10-,11+,12-,13+,15-,16+/m1/s1
FEAICZQYKVFKRP-UTYDTBOSSA-N
CSID:10017751, http://www.chemspider.com/Chemical-Structure.10017751.html (accessed 21:12, May 20, 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) = -5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.96 (Adapted Stein & Brown method) Melting Pt (deg C): 297.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-020 (Modified Grain method) Subcooled liquid VP: 1.44E-017 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: -5.96 (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: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.760E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.96 (KowWin est) Log Kaw used: -24.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9083 Biowin2 (Non-Linear Model) : 0.2373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4256 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3332 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2780 Biowin6 (MITI Non-Linear Model): 0.5175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1237 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): 1.92E-015 Pa (1.44E-017 mm Hg) Log Koa (Koawin est ): 18.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+009 Octanol/air (Koa) model: 1.71E+006 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 = 145.6206 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 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]: Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec Kb Half-Life at pH 8: 244.164 days Kb Half-Life at pH 7: 6.685 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -5.96 (estimated) Volatilization from Water: Henry LC: 3.85E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.202E+023 hours (1.334E+022 days) Half-Life from Model Lake : 3.493E+024 hours (1.456E+023 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 1.87e-008 1.76 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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