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N-Allyl-2-methoxy-N,N-dimethylanilinium
C[N+](C)(CC=C)C1=CC=CC=C1OC
InChI=1S/C12H18NO/c1-5-10-13(2,3)11-8-6-7-9-12(11)14-4/h5-9H,1,10H2,2-4H3/q+1
FRIKSJMNMRNNFG-UHFFFAOYSA-N
CSID:9952675, http://www.chemspider.com/Chemical-Structure.9952675.html (accessed 06:23, Jun 13, 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) = -0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.05 (Adapted Stein & Brown method) Melting Pt (deg C): 172.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-008 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 2.256e+005 log Kow used: -0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.686E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.79 (KowWin est) Log Kaw used: -11.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7879 Biowin2 (Non-Linear Model) : 0.9260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7161 (weeks-months) Biowin4 (Primary Survey Model) : 3.6474 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4282 Biowin6 (MITI Non-Linear Model): 0.4028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2386 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): 0.000228 Pa (1.71E-006 mm Hg) Log Koa (Koawin est ): 10.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 0.0119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.322 Mackay model : 0.513 Octanol/air (Koa) model: 0.489 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9429 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.989 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 222.8 Log Koc: 2.348 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: -0.79 (estimated) Volatilization from Water: Henry LC: 8.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.961E+009 hours (4.151E+008 days) Half-Life from Model Lake : 1.087E+011 hours (4.528E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.84e-006 4.74 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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