Try beta.chemspider
- 7 of 7 defined stereocentres
1-O-beta-D-Fructofuranosyl-D-fructose
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O
InChI=1S/C12H22O11/c13-1-5(16)8(18)9(19)6(17)3-22-12(4-15)11(21)10(20)7(2-14)23-12/h5,7-11,13-16,18-21H,1-4H2/t5-,7-,8-,9-,10-,11+,12-/m1/s1
QGQYPBMXRYBEPG-SWONWRTFSA-N
CSID:20100720, http://www.chemspider.com/Chemical-Structure.20100720.html (accessed 01:23, Apr 26, 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) = -2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.83 (Adapted Stein & Brown method) Melting Pt (deg C): 253.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-017 (Modified Grain method) Subcooled liquid VP: 2.43E-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: -2.79 (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 : 1.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.585E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.79 (KowWin est) Log Kaw used: -16.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9826 Biowin2 (Non-Linear Model) : 0.1251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4705 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1943 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2542 Biowin6 (MITI Non-Linear Model): 0.9385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3823 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): 3.24E-012 Pa (2.43E-014 mm Hg) Log Koa (Koawin est ): 13.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+005 Octanol/air (Koa) model: 7.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7249 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 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: -2.79 (estimated) Volatilization from Water: Henry LC: 1.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.145E+014 hours (3.394E+013 days) Half-Life from Model Lake : 8.885E+015 hours (3.702E+014 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 0.00291 2.32 1000 Water 34.5 208 1000 Soil 65.4 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 386 hr
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