Try beta.chemspider
- 9 of 9 defined stereocentres
4-S-beta-D-Glucopyranosyl-4-thio-D-glucose
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
InChI=1S/C12H22O10S/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
VMEDEPBFFWJMMG-WELRSGGNSA-N
CSID:170010, http://www.chemspider.com/Chemical-Structure.170010.html (accessed 16:01, Apr 24, 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) = -5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.86 (Adapted Stein & Brown method) Melting Pt (deg C): 262.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-017 (Modified Grain method) Subcooled liquid VP: 4.7E-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: -5.44 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.470E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.44 (KowWin est) Log Kaw used: -17.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7840 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.7006 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5532 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3064 Biowin6 (MITI Non-Linear Model): 0.9348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3493 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): 6.27E-013 Pa (4.7E-015 mm Hg) Log Koa (Koawin est ): 12.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.79E+006 Octanol/air (Koa) model: 0.352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.8797 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.965 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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: -5.44 (estimated) Volatilization from Water: Henry LC: 6.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+016 hours (7.461E+014 days) Half-Life from Model Lake : 1.953E+017 hours (8.139E+015 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 0.000747 0.966 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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