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N-Benzyl-N-methyl-2-{[4-(2-methyl-2-propanyl)benzoyl]oxy}ethanaminium
O=C(OCC[NH+](C)Cc1ccccc1)c2ccc(cc2)C(C)(C)C
InChI=1S/C21H27NO2/c1-21(2,3)19-12-10-18(11-13-19)20(23)24-15-14-22(4)16-17-8-6-5-7-9-17/h5-13H,14-16H2,1-4H3/p+1
JGEBLVBRCHWJFQ-UHFFFAOYSA-O
CSID:5318285, http://www.chemspider.com/Chemical-Structure.5318285.html (accessed 03:29, Apr 30, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.94 (Adapted Stein & Brown method) Melting Pt (deg C): 145.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-007 (Modified Grain method) Subcooled liquid VP: 7.89E-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): 3.592 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.639E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -6.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5057 Biowin2 (Non-Linear Model) : 0.5793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1753 (months ) Biowin4 (Primary Survey Model) : 3.1706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1892 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3155 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): 0.00105 Pa (7.89E-006 mm Hg) Log Koa (Koawin est ): 11.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00285 Octanol/air (Koa) model: 0.174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0934 Mackay model : 0.186 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.2087 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.348 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.589E+004 Log Koc: 4.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.423E-002 L/mol-sec Kb Half-Life at pH 8: 331.118 days Kb Half-Life at pH 7: 9.066 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.260 (BCF = 1819) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 4.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.219E+005 hours (9246 days) Half-Life from Model Lake : 2.421E+006 hours (1.009E+005 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.0143 2.7 1000 Water 6.23 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 25.7 1.3e+004 0 Persistence Time: 3.2e+003 hr
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