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N-Benzyl-4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydro-4-pyridinyl]-N,N-dimethylanilinium
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)[N+](C)(C)Cc3ccccc3)C(=O)OC
InChI=1S/C26H30N2O4/c1-17-22(25(29)31-5)24(23(18(2)27-17)26(30)32-6)20-12-14-21(15-13-20)28(3,4)16-19-10-8-7-9-11-19/h7-15,24H,16H2,1-6H3/p+1
MKROXEWXWQOIQF-UHFFFAOYSA-O
CSID:44105, http://www.chemspider.com/Chemical-Structure.44105.html (accessed 06:15, Jun 1, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.97 (Adapted Stein & Brown method) Melting Pt (deg C): 289.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-015 (Modified Grain method) Subcooled liquid VP: 1.53E-012 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): 4910 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.078E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -19.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2251 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4887 (weeks-months) Biowin4 (Primary Survey Model) : 3.6569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1389 Biowin6 (MITI Non-Linear Model): 0.0208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2874 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): 2.04E-010 Pa (1.53E-012 mm Hg) Log Koa (Koawin est ): 20.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+004 Octanol/air (Koa) model: 9.89E+007 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 = 128.8971 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs 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 : 2.384E+004 Log Koc: 4.377 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 2.91E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.199E+018 hours (1.75E+017 days) Half-Life from Model Lake : 4.581E+019 hours (1.909E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.83e-009 0.789 1000 Water 43.4 900 1000 Soil 56.5 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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