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1-{2-[2-(Adamantan-1-yl)ethoxy]-2-oxoethyl}-2-methylpyridinium
Cc1cccc[n+]1CC(=O)OCCC23CC4CC(C2)CC(C4)C3
InChI=1S/C20H28NO2/c1-15-4-2-3-6-21(15)14-19(22)23-7-5-20-11-16-8-17(12-20)10-18(9-16)13-20/h2-4,6,16-18H,5,7-14H2,1H3/q+1
VXHLCHWPLNRGEX-UHFFFAOYSA-N
CSID:2374855, http://www.chemspider.com/Chemical-Structure.2374855.html (accessed 12:34, Jun 17, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.59 (Adapted Stein & Brown method) Melting Pt (deg C): 143.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.83E-007 (Modified Grain method) Subcooled liquid VP: 1.57E-005 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): 0.2074 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.961E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -4.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6428 Biowin2 (Non-Linear Model) : 0.8141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3575 (weeks-months) Biowin4 (Primary Survey Model) : 3.4011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5663 Biowin6 (MITI Non-Linear Model): 0.3543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6035 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): 0.00209 Pa (1.57E-005 mm Hg) Log Koa (Koawin est ): 9.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00143 Octanol/air (Koa) model: 0.00243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0492 Mackay model : 0.103 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9512 E-12 cm3/molecule-sec Half-Life = 0.447 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.359 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.683E+005 Log Koc: 5.226 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec Kb Half-Life at pH 8: 46.664 days Kb Half-Life at pH 7: 1.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.526 (BCF = 3360) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 7.65E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1359 hours (56.62 days) Half-Life from Model Lake : 1.497E+004 hours (623.9 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.217 10.7 1000 Water 7.19 900 1000 Soil 47.5 1.8e+003 1000 Sediment 45.1 8.1e+003 0 Persistence Time: 1.92e+003 hr
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