Try beta.chemspider
- 7 of 7 defined stereocentres
2-O-beta-D-Glucopyranosyl-L-threo-hex-1-enofuranos-3-ulose
O=C2C(\O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)=C(\O)O[C@@H]2[C@@H](O)CO
InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-18,20H,1-2H2/t3-,4+,5+,6-,7+,9+,12-/m0/s1
YEERNPPBIMJBHH-DNYNHWTLSA-N
CSID:9327014, http://www.chemspider.com/Chemical-Structure.9327014.html (accessed 23:11, 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) = -4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.90 (Adapted Stein & Brown method) Melting Pt (deg C): 260.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-017 (Modified Grain method) Subcooled liquid VP: 7.49E-015 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: -4.50 (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: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.946E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.50 (KowWin est) Log Kaw used: -17.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6624 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5229 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2144 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0787 Biowin6 (MITI Non-Linear Model): 0.5705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7246 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): 9.99E-013 Pa (7.49E-015 mm Hg) Log Koa (Koawin est ): 13.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+006 Octanol/air (Koa) model: 4.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.3451 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.174 Min Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min 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: -4.50 (estimated) Volatilization from Water: Henry LC: 4.64E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.321E+016 hours (9.67E+014 days) Half-Life from Model Lake : 2.532E+017 hours (1.055E+016 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 0.000344 0.336 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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