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4-(2,2-Diphenylacetoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
O=C(OC13CC[N+](CC1)(CCCOc2ccccc2)CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C30H34NO3/c32-29(28(25-11-4-1-5-12-25)26-13-6-2-7-14-26)34-30-17-21-31(22-18-30,23-19-30)20-10-24-33-27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2/q+1
DSUQKUHHEJLFCV-UHFFFAOYSA-N
CSID:8131329, http://www.chemspider.com/Chemical-Structure.8131329.html (accessed 14:48, Apr 28, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.28 (Adapted Stein & Brown method) Melting Pt (deg C): 300.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-016 (Modified Grain method) Subcooled liquid VP: 3.44E-013 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): 0.765 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1024e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.262E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -16.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0913 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0513 (months ) Biowin4 (Primary Survey Model) : 3.2877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3312 Biowin6 (MITI Non-Linear Model): 0.1883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0864 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): 4.59E-011 Pa (3.44E-013 mm Hg) Log Koa (Koawin est ): 20.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E+004 Octanol/air (Koa) model: 1.27E+008 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 = 89.3612 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.436 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 : 1.094E+007 Log Koc: 7.039 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.139E-003 L/mol-sec Kb Half-Life at pH 8: 19.288 years Kb Half-Life at pH 7: 192.882 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 2.98E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.198E+015 hours (1.749E+014 days) Half-Life from Model Lake : 4.58E+016 hours (1.908E+015 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 8.29e-006 2.87 1000 Water 8.75 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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