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- 1 of 1 defined stereocentres
2-Amino-1-[(2S)-2-hydroxy-2-phenylethyl]pyridinium
O[C@@H](c1ccccc1)C[n+]2ccccc2N
InChI=1S/C13H14N2O/c14-13-8-4-5-9-15(13)10-12(16)11-6-2-1-3-7-11/h1-9,12,14,16H,10H2/p+1/t12-/m1/s1
RARUKSNTVDEKEY-GFCCVEGCSA-O
CSID:5514565, http://www.chemspider.com/Chemical-Structure.5514565.html (accessed 05:42, Jun 1, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.51 (Adapted Stein & Brown method) Melting Pt (deg C): 128.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-007 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 1197 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9537e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.414E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -11.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6981 Biowin2 (Non-Linear Model) : 0.7235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7705 (weeks ) Biowin4 (Primary Survey Model) : 3.5631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1888 Biowin6 (MITI Non-Linear Model): 0.1054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1094 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): 0.000147 Pa (1.1E-006 mm Hg) Log Koa (Koawin est ): 12.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0205 Octanol/air (Koa) model: 1.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.425 Mackay model : 0.621 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6932 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.700 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 287.8 Log Koc: 2.459 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 = -0.012 (BCF = 0.9725) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.13E+009 hours (1.721E+008 days) Half-Life from Model Lake : 4.505E+010 hours (1.877E+009 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 7.68e-006 7.4 1000 Water 26 360 1000 Soil 74 720 1000 Sediment 0.072 3.24e+003 0 Persistence Time: 680 hr
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