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1-Methyl-3-(7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)pyridinium
CC1CC(=CC(C12COC(OC2)c3ccc[n+](c3)C)C)C
InChI=1S/C18H26NO2/c1-13-8-14(2)18(15(3)9-13)11-20-17(21-12-18)16-6-5-7-19(4)10-16/h5-8,10,14-15,17H,9,11-12H2,1-4H3/q+1
YLPVKFCCZWGVGJ-UHFFFAOYSA-N
CSID:2147016, http://www.chemspider.com/Chemical-Structure.2147016.html (accessed 15:24, May 21, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.13 (Adapted Stein & Brown method) Melting Pt (deg C): 126.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-006 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 1.771 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 242.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -4.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2684 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3324 (weeks-months) Biowin4 (Primary Survey Model) : 3.2587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0397 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0342 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): 0.00651 Pa (4.88E-005 mm Hg) Log Koa (Koawin est ): 9.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000461 Octanol/air (Koa) model: 0.000774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0164 Mackay model : 0.0356 Octanol/air (Koa) model: 0.0583 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.9704 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 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): 0.026 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2613 Log Koc: 3.417 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 = 2.824 (BCF = 666.5) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 2.95E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3372 hours (140.5 days) Half-Life from Model Lake : 3.693E+004 hours (1539 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0195 0.496 1000 Water 14.8 900 1000 Soil 71.9 1.8e+003 1000 Sediment 13.3 8.1e+003 0 Persistence Time: 1.21e+003 hr
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