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3-Hydroxy-1-{2-oxo-2-[(2R)-2-pentanylamino]ethyl}pyridinium
O=C(N[C@H](C)CCC)C[n+]1cccc(O)c1
InChI=1S/C12H18N2O2/c1-3-5-10(2)13-12(16)9-14-7-4-6-11(15)8-14/h4,6-8,10H,3,5,9H2,1-2H3,(H-,13,15,16)/p+1/t10-/m1/s1
WCLYSYQMHLZKRW-SNVBAGLBSA-O
CSID:7066623, http://www.chemspider.com/Chemical-Structure.7066623.html (accessed 02:59, Apr 24, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.17 (Adapted Stein & Brown method) Melting Pt (deg C): 160.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-008 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 863.2 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7572.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.074E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -12.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9672 Biowin2 (Non-Linear Model) : 0.9689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7079 (weeks-months) Biowin4 (Primary Survey Model) : 3.7707 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3700 Biowin6 (MITI Non-Linear Model): 0.3019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2798 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): 0.000295 Pa (2.21E-006 mm Hg) Log Koa (Koawin est ): 14.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 26.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.269 Mackay model : 0.449 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3445 E-12 cm3/molecule-sec Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5448 Log Koc: 3.736 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 = 0.727 (BCF = 5.339) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 1.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.401E+010 hours (2.25E+009 days) Half-Life from Model Lake : 5.892E+011 hours (2.455E+010 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 2.39e-007 10.1 1000 Water 25.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.35e+003 hr
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