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- Charge
- 2 of 2 defined stereocentres
(3S)-3-Hydroxy-1-[(2S)-2-hydroxy-2-phenylethyl]piperidinium
c1ccc(cc1)[C@@H](C[NH+]2CCC[C@@H](C2)O)O
InChI=1S/C13H19NO2/c15-12-7-4-8-14(9-12)10-13(16)11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/p+1/t12-,13+/m0/s1
UXDSNEZYZXMQEY-QWHCGFSZSA-O
CSID:5031694, http://www.chemspider.com/Chemical-Structure.5031694.html (accessed 11:31, May 13, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.86 (Adapted Stein & Brown method) Melting Pt (deg C): 122.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-007 (Modified Grain method) Subcooled liquid VP: 1.36E-006 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): 8.616e+004 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2104e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.934E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -9.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8825 Biowin2 (Non-Linear Model) : 0.8426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7973 (weeks ) Biowin4 (Primary Survey Model) : 3.5042 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4633 Biowin6 (MITI Non-Linear Model): 0.3578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6137 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000181 Pa (1.36E-006 mm Hg) Log Koa (Koawin est ): 10.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0165 Octanol/air (Koa) model: 0.0057 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.374 Mackay model : 0.57 Octanol/air (Koa) model: 0.313 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.4084 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.032 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.64 Log Koc: 1.335 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: 0.71 (estimated) Volatilization from Water: Henry LC: 5.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.613E+008 hours (6.72E+006 days) Half-Life from Model Lake : 1.76E+009 hours (7.331E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000206 2.06 1000 Water 36.5 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 596 hr
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