- 4 of 4 defined stereocentres
(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(hydroxymethyl)-3,4,5-piperidinetriol
C1[C@@H]([C@H]([C@@H]([C@H]([N@]1CCO)CO)O)O)O
InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1
IBAQFPQHRJAVAV-ULAWRXDQSA-N
CSID:390074, http://www.chemspider.com/Chemical-Structure.390074.html (accessed 04:05, Dec 7, 2023)
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) = -3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.83 (Adapted Stein & Brown method) Melting Pt (deg C): 156.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-010 (Modified Grain method) Subcooled liquid VP: 1.6E-008 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: -3.53 (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 : 4.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.999E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.53 (KowWin est) Log Kaw used: -12.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2373 Biowin2 (Non-Linear Model) : 0.9687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2863 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9080 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0342 Biowin6 (MITI Non-Linear Model): 0.8496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5408 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): 2.13E-006 Pa (1.6E-008 mm Hg) Log Koa (Koawin est ): 9.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41 Octanol/air (Koa) model: 0.000408 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.0316 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.2233 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.832 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (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: -3.53 (estimated) Volatilization from Water: Henry LC: 4.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.942E+011 hours (8.092E+009 days) Half-Life from Model Lake : 2.119E+012 hours (8.827E+010 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 9.65e-006 1.66 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