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1-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-1-methylpiperidinium
CC1(C2CC=C(C1C2)C[N+]3(CCCCC3)C)C
InChI=1S/C16H28N/c1-16(2)14-8-7-13(15(16)11-14)12-17(3)9-5-4-6-10-17/h7,14-15H,4-6,8-12H2,1-3H3/q+1
IUAFKUDYDXGHOE-UHFFFAOYSA-N
CSID:3561607, http://www.chemspider.com/Chemical-Structure.3561607.html (accessed 10:10, May 10, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.27 (Adapted Stein & Brown method) Melting Pt (deg C): 190.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-009 (Modified Grain method) Subcooled liquid VP: 4.32E-007 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): 8592 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.868E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -9.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4520 Biowin2 (Non-Linear Model) : 0.1148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4690 (weeks-months) Biowin4 (Primary Survey Model) : 3.3561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2929 Biowin6 (MITI Non-Linear Model): 0.1578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9833 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): 5.76E-005 Pa (4.32E-007 mm Hg) Log Koa (Koawin est ): 9.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0521 Octanol/air (Koa) model: 0.00225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.653 Mackay model : 0.806 Octanol/air (Koa) model: 0.153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.1699 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.017 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.438E+004 Log Koc: 4.387 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: 0.62 (estimated) Volatilization from Water: Henry LC: 1.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.076E+007 hours (3.365E+006 days) Half-Life from Model Lake : 8.81E+008 hours (3.671E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000534 0.487 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
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