- 9 of 10 defined stereocentres
(2R,3R,4R,5R)-4,5,6-Trihydroxy-2-(hydroxymethyl)-3-piperidinyl beta-D-glucopyranoside
C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI=1S/C12H23NO10/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/h3-21H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1
ABKILQNIPWRUHO-CUHNMECISA-N
CSID:4449930, http://www.chemspider.com/Chemical-Structure.4449930.html (accessed 22:37, Apr 19, 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) = -7.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.25 (Adapted Stein & Brown method) Melting Pt (deg C): 262.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-017 (Modified Grain method) Subcooled liquid VP: 4.93E-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: -7.29 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.524E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.29 (KowWin est) Log Kaw used: -20.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3140 Biowin2 (Non-Linear Model) : 0.7950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.7318 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4147 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2453 Biowin6 (MITI Non-Linear Model): 0.4430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.0075 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): 6.57E-013 Pa (4.93E-015 mm Hg) Log Koa (Koawin est ): 12.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56E+006 Octanol/air (Koa) model: 1.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.0321 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.206 Min 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: -7.29 (estimated) Volatilization from Water: Henry LC: 1.72E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.289E+018 hours (2.62E+017 days) Half-Life from Model Lake : 6.86E+019 hours (2.859E+018 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 1.98e-006 0.94 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight