- Charge
4-[Benzyl(methyl)ammonio]-1-(4-methylbenzyl)piperidinium
c1ccccc1C[NH+](C)C3CC[NH+](Cc2ccc(cc2)C)CC3
InChI=1S/C21H28N2/c1-18-8-10-20(11-9-18)17-23-14-12-21(13-15-23)22(2)16-19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3/p+2
BEQIRSRJRBDQRI-UHFFFAOYSA-P
CSID:5350167, http://www.chemspider.com/Chemical-Structure.5350167.html (accessed 12:33, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.08 (Adapted Stein & Brown method) Melting Pt (deg C): 149.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-007 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 16.17 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.434E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -8.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3729 Biowin2 (Non-Linear Model) : 0.0310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9551 (months ) Biowin4 (Primary Survey Model) : 2.7630 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2794 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8609 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): 0.000833 Pa (6.25E-006 mm Hg) Log Koa (Koawin est ): 12.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0036 Octanol/air (Koa) model: 1.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.3097 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.844E+005 Log Koc: 5.835 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 = 2.761 (BCF = 577) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.674E+006 hours (3.197E+005 days) Half-Life from Model Lake : 8.372E+007 hours (3.488E+006 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.000669 1.2 1000 Water 7.79 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.51 1.3e+004 0 Persistence Time: 3.04e+003 hr
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