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1-[3-(2-Benzylphenoxy)propyl]piperidinium
c1ccc(cc1)Cc2ccccc2OCCC[NH+]3CCCCC3
InChI=1S/C21H27NO/c1-3-10-19(11-4-1)18-20-12-5-6-13-21(20)23-17-9-16-22-14-7-2-8-15-22/h1,3-6,10-13H,2,7-9,14-18H2/p+1
LCTURVVSMLZEIM-UHFFFAOYSA-O
CSID:2605677, http://www.chemspider.com/Chemical-Structure.2605677.html (accessed 19:28, Jul 27, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.22 (Adapted Stein & Brown method) Melting Pt (deg C): 150.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-007 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 1.661 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-008 atm-m3/mole Group Method: 1.25E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.472E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -5.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7096 Biowin2 (Non-Linear Model) : 0.7342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1496 (months ) Biowin4 (Primary Survey Model) : 3.1267 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1671 Biowin6 (MITI Non-Linear Model): 0.0761 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3453 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): 0.000661 Pa (4.96E-006 mm Hg) Log Koa (Koawin est ): 11.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00454 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.266 Octanol/air (Koa) model: 0.893 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.2977 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.761E+005 Log Koc: 5.678 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 = 3.647 (BCF = 4437) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.24E+004 hours (3433 days) Half-Life from Model Lake : 8.99E+005 hours (3.746E+004 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.0162 1.77 1000 Water 4.15 1.44e+003 1000 Soil 49 2.88e+003 1000 Sediment 46.8 1.3e+004 0 Persistence Time: 3.59e+003 hr
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