1-[1-(2-Benzylphenoxy)-2-propanyl]piperidine
CC(COc1ccccc1Cc2ccccc2)N3CCCCC3
InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
JTUQXGZRVLWBCR-UHFFFAOYSA-N
CSID:2236, http://www.chemspider.com/Chemical-Structure.2236.html (accessed 05:12, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.23 (Adapted Stein & Brown method) Melting Pt (deg C): 143.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-007 (Modified Grain method) Subcooled liquid VP: 7.34E-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): 1.92 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48025 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: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.883E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -5.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.550 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) : 0.0180 Biowin6 (MITI Non-Linear Model): 0.0312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6427 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): 0.000979 Pa (7.34E-006 mm Hg) Log Koa (Koawin est ): 11.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00307 Octanol/air (Koa) model: 0.0871 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0997 Mackay model : 0.197 Octanol/air (Koa) model: 0.874 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.9071 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.268E+005 Log Koc: 5.630 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 = 3.591 (BCF = 3895) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 2.56E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.023E+004 hours (1676 days) Half-Life from Model Lake : 4.391E+005 hours (1.829E+004 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0166 1.32 1000 Water 4.77 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 3.22e+003 hr
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