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1-(Diethylcarbamoyl)-2-methylpyridinium
CCN(CC)C(=O)[n+]1ccccc1C
InChI=1S/C11H17N2O/c1-4-12(5-2)11(14)13-9-7-6-8-10(13)3/h6-9H,4-5H2,1-3H3/q+1
XCRULJCLGABKHA-UHFFFAOYSA-N
CSID:3619320, http://www.chemspider.com/Chemical-Structure.3619320.html (accessed 22:25, May 19, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.38 (Adapted Stein & Brown method) Melting Pt (deg C): 91.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000217 (Modified Grain method) Subcooled liquid VP: 0.000956 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): 1497 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51210 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.686E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -6.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7102 Biowin2 (Non-Linear Model) : 0.6988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6972 (weeks-months) Biowin4 (Primary Survey Model) : 3.5004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3111 Biowin6 (MITI Non-Linear Model): 0.2029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0246 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): 0.127 Pa (0.000956 mm Hg) Log Koa (Koawin est ): 8.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E-005 Octanol/air (Koa) model: 5.14E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000849 Mackay model : 0.00188 Octanol/air (Koa) model: 0.0041 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0953 E-12 cm3/molecule-sec Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.327 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00136 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 547.8 Log Koc: 2.739 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 = 0.652 (BCF = 4.49) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 6.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.211E+005 hours (5047 days) Half-Life from Model Lake : 1.321E+006 hours (5.506E+004 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.0634 10.7 1000 Water 28.5 900 1000 Soil 71.3 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.21e+003 hr
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