- Charge
1-[(Diethylcarbamoyl)oxy]-2-ethylpyridinium
CCc1cccc[n+]1OC(=O)N(CC)CC
InChI=1S/C12H19N2O2/c1-4-11-9-7-8-10-14(11)16-12(15)13(5-2)6-3/h7-10H,4-6H2,1-3H3/q+1
NEFFCDLFPFKPGD-UHFFFAOYSA-N
CSID:3815128, http://www.chemspider.com/Chemical-Structure.3815128.html (accessed 22:10, Apr 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.28 (Adapted Stein & Brown method) Melting Pt (deg C): 79.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00045 (Modified Grain method) Subcooled liquid VP: 0.00147 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): 286.8 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8887.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.610E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7754 Biowin2 (Non-Linear Model) : 0.8060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5842 (weeks-months) Biowin4 (Primary Survey Model) : 3.6507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0816 Biowin6 (MITI Non-Linear Model): 0.0972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1458 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): 0.196 Pa (0.00147 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000553 Mackay model : 0.00122 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0652 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2862 Log Koc: 3.457 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.625E-006 L/mol-sec Kb Half-Life at pH 8: 2281.877 years Kb Half-Life at pH 7: 2.282E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.159 (BCF = 14.42) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 4.61E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1899 hours (79.14 days) Half-Life from Model Lake : 2.085E+004 hours (868.5 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.528 13.5 1000 Water 23.5 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.164 8.1e+003 0 Persistence Time: 969 hr
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