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1-{2-[Dodecanoyl(2-hydroxyethyl)amino]-2-oxoethyl}pyridinium
CCCCCCCCCCCC(=O)N(CCO)C(=O)C[n+]1ccccc1
InChI=1S/C21H35N2O3/c1-2-3-4-5-6-7-8-9-11-14-20(25)23(17-18-24)21(26)19-22-15-12-10-13-16-22/h10,12-13,15-16,24H,2-9,11,14,17-19H2,1H3/q+1
NEQHQADVWZAOPV-UHFFFAOYSA-N
CSID:365889, http://www.chemspider.com/Chemical-Structure.365889.html (accessed 19:46, Apr 23, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.50 (Adapted Stein & Brown method) Melting Pt (deg C): 227.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 1.88E-011 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): 1.722 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 164.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.472E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -11.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8416 Biowin2 (Non-Linear Model) : 0.6917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8541 (weeks ) Biowin4 (Primary Survey Model) : 3.7218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4757 Biowin6 (MITI Non-Linear Model): 0.3184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4323 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): 2.51E-009 Pa (1.88E-011 mm Hg) Log Koa (Koawin est ): 15.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 331 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 = 41.4910 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.093 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 : 1.266E+004 Log Koc: 4.102 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 = 0.782 (BCF = 6.058) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 2.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.241E+009 hours (2.184E+008 days) Half-Life from Model Lake : 5.717E+010 hours (2.382E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.158 6.19 1000 Water 17.8 360 1000 Soil 79.4 720 1000 Sediment 2.64 3.24e+003 0 Persistence Time: 674 hr
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