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8-Benzyl-2-(hydroxymethyl)hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium
c1ccc(cc1)C[N+]23CCCCC2CC(O3)CO
InChI=1S/C15H22NO2/c17-12-15-10-14-8-4-5-9-16(14,18-15)11-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/q+1
RTNPHJYOQAZHEN-UHFFFAOYSA-N
CSID:2978727, http://www.chemspider.com/Chemical-Structure.2978727.html (accessed 03:40, Apr 27, 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) = 0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.94 (Adapted Stein & Brown method) Melting Pt (deg C): 220.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-013 (Modified Grain method) Subcooled liquid VP: 6.07E-011 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): 1.871e+004 log Kow used: 0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.733E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.13 (KowWin est) Log Kaw used: -15.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9161 Biowin2 (Non-Linear Model) : 0.9168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8323 (weeks ) Biowin4 (Primary Survey Model) : 3.6238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2835 Biowin6 (MITI Non-Linear Model): 0.1743 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2303 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): 8.09E-009 Pa (6.07E-011 mm Hg) Log Koa (Koawin est ): 16.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 371 Octanol/air (Koa) model: 2.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.3270 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.501 Hrs 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 : 2646 Log Koc: 3.423 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: 0.13 (estimated) Volatilization from Water: Henry LC: 2.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.193E+014 hours (1.33E+013 days) Half-Life from Model Lake : 3.483E+015 hours (1.451E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.43e-006 5 1000 Water 38.3 360 1000 Soil 61.6 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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