- Charge
N,N-Diethyl-N-methyl-2-(4-pyridinyl)ethanaminium
CC[N+](C)(CC)CCc1ccncc1
InChI=1S/C12H21N2/c1-4-14(3,5-2)11-8-12-6-9-13-10-7-12/h6-7,9-10H,4-5,8,11H2,1-3H3/q+1
ZYEQCGAYLBEEPR-UHFFFAOYSA-N
CSID:110882, http://www.chemspider.com/Chemical-Structure.110882.html (accessed 23:56, Mar 28, 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) = -2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.91 (Adapted Stein & Brown method) Melting Pt (deg C): 181.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 1e+006 log Kow used: -2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 292.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.275E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.19 (KowWin est) Log Kaw used: -13.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5556 Biowin2 (Non-Linear Model) : 0.3106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4830 (weeks-months) Biowin4 (Primary Survey Model) : 3.4816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2209 Biowin6 (MITI Non-Linear Model): 0.1740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3752 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (Koawin est ): 11.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: 0.0377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7240 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4886 Log Koc: 3.689 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: -2.19 (estimated) Volatilization from Water: Henry LC: 1.03E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.903E+011 hours (3.293E+010 days) Half-Life from Model Lake : 8.622E+012 hours (3.592E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.73e-008 8.09 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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