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4-Benzyl-1-{3-[2-(hydroxymethyl)phenoxy]propyl}piperidinium
c1ccc(cc1)CC2CC[NH+](CC2)CCCOc3ccccc3CO
InChI=1S/C22H29NO2/c24-18-21-9-4-5-10-22(21)25-16-6-13-23-14-11-20(12-15-23)17-19-7-2-1-3-8-19/h1-5,7-10,20,24H,6,11-18H2/p+1
LGLCVGFDURYVOD-UHFFFAOYSA-O
CSID:1670835, http://www.chemspider.com/Chemical-Structure.1670835.html (accessed 14:21, Jun 16, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.92 (Adapted Stein & Brown method) Melting Pt (deg C): 182.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-011 (Modified Grain method) Subcooled liquid VP: 2.86E-009 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): 5.467 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-012 atm-m3/mole Group Method: 2.18E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.278E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -10.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8541 Biowin2 (Non-Linear Model) : 0.8465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2432 (months ) Biowin4 (Primary Survey Model) : 3.2129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1759 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0604 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): 3.81E-007 Pa (2.86E-009 mm Hg) Log Koa (Koawin est ): 15.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87 Octanol/air (Koa) model: 327 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.1185 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.507E+004 Log Koc: 4.654 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 = 2.370 (BCF = 234.4) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 2.18E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.948E+009 hours (2.062E+008 days) Half-Life from Model Lake : 5.398E+010 hours (2.249E+009 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00034 1.7 1000 Water 6.8 1.44e+003 1000 Soil 78.9 2.88e+003 1000 Sediment 14.3 1.3e+004 0 Persistence Time: 3.31e+003 hr
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