Try beta.chemspider
- 9 of 9 defined stereocentres
beta-D-Fructofuranonosyl alpha-D-glucopyranosiduronic acid
O=C(O)[C@H]2O[C@H](O[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O
InChI=1S/C12H18O13/c13-1-2-3(14)8(18)12(24-2,11(21)22)25-10-6(17)4(15)5(16)7(23-10)9(19)20/h2-8,10,13-18H,1H2,(H,19,20)(H,21,22)/t2-,3-,4+,5+,6-,7+,8+,10-,12-/m1/s1
LXKVROZAJAYEQR-XVDDVZSMSA-N
CSID:8537227, http://www.chemspider.com/Chemical-Structure.8537227.html (accessed 07:33, Apr 25, 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) = -5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.35 (Adapted Stein & Brown method) Melting Pt (deg C): 280.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-019 (Modified Grain method) Subcooled liquid VP: 2.26E-016 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: -5.53 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.627E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.53 (KowWin est) Log Kaw used: -25.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4430 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.8318 (days ) Biowin4 (Primary Survey Model) : 4.6787 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1607 Biowin6 (MITI Non-Linear Model): 0.4018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2418 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): 3.01E-014 Pa (2.26E-016 mm Hg) Log Koa (Koawin est ): 20.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+007 Octanol/air (Koa) model: 3.37E+007 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 = 93.1096 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.379 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: -5.53 (estimated) Volatilization from Water: Henry LC: 5.26E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.142E+024 hours (8.924E+022 days) Half-Life from Model Lake : 2.337E+025 hours (9.736E+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 4.62e-010 2.76 1000 Water 26.8 55.9 1000 Soil 73.2 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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