Try beta.chemspider
- 9 of 9 defined stereocentres
(2R,3R,4R,5R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-oxo-3-piperidinyl beta-D-glucopyranoside
C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1
WXSNJJDPPISYEF-ZNLUKOTNSA-N
CSID:394455, http://www.chemspider.com/Chemical-Structure.394455.html (accessed 21:51, Apr 23, 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) = -6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.78 (Adapted Stein & Brown method) Melting Pt (deg C): 280.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-019 (Modified Grain method) Subcooled liquid VP: 2.56E-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: -6.16 (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 : 1.12E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.728E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.16 (KowWin est) Log Kaw used: -19.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2126 Biowin2 (Non-Linear Model) : 0.8639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4976 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4503 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1711 Biowin6 (MITI Non-Linear Model): 0.5312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0901 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): 3.41E-014 Pa (2.56E-016 mm Hg) Log Koa (Koawin est ): 13.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E+007 Octanol/air (Koa) model: 3.71 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 = 140.7493 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.912 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: -6.16 (estimated) Volatilization from Water: Henry LC: 1.12E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.629E+017 hours (4.012E+016 days) Half-Life from Model Lake : 1.05E+019 hours (4.377E+017 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 0.000274 1.82 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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