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1-Azabicyclo[2.2.2]oct-3-yl 2-hydroxy-2-isopropenylheptanoate
CCCCCC(C(=C)C)(C(=O)OC1CN2CCC1CC2)O
InChI=1S/C17H29NO3/c1-4-5-6-9-17(20,13(2)3)16(19)21-15-12-18-10-7-14(15)8-11-18/h14-15,20H,2,4-12H2,1,3H3
PEBZLKBQSSWGNN-UHFFFAOYSA-N
CSID:53272, http://www.chemspider.com/Chemical-Structure.53272.html (accessed 08:57, Apr 25, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.07 (Adapted Stein & Brown method) Melting Pt (deg C): 123.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-007 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 152.1 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 867.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.444E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -5.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5003 Biowin2 (Non-Linear Model) : 0.6880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5179 (weeks-months) Biowin4 (Primary Survey Model) : 3.4781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4942 Biowin6 (MITI Non-Linear Model): 0.2210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4423 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): 0.000275 Pa (2.06E-006 mm Hg) Log Koa (Koawin est ): 8.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0109 Octanol/air (Koa) model: 0.000238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.283 Mackay model : 0.466 Octanol/air (Koa) model: 0.0187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3680 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 529.1 Log Koc: 2.724 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.934E-006 L/mol-sec Kb Half-Life at pH 8: 4451.354 years Kb Half-Life at pH 7: 4.451E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.952 (BCF = 89.59) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 6.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.448E+004 hours (603.4 days) Half-Life from Model Lake : 1.581E+005 hours (6588 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0807 2.14 1000 Water 17.3 900 1000 Soil 81.5 1.8e+003 1000 Sediment 1.09 8.1e+003 0 Persistence Time: 1.12e+003 hr
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