N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]propanamide
CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
PJMPHNIQZUBGLI-UHFFFAOYSA-N
CSID:3228, http://www.chemspider.com/Chemical-Structure.3228.html (accessed 21:43, Sep 28, 2023)
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) = 3.89 Log Kow (Exper. database match) = 4.05 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.14 (Adapted Stein & Brown method) Melting Pt (deg C): 186.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-008 (Modified Grain method) MP (exp database): 87.5 deg C Subcooled liquid VP: 2.6E-007 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): 2.598 log Kow used: 4.05 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 200 mg/L (25 deg C) Exper. Ref: ROY,SD & FLYNN,GL (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.277 mg/L Wat Sol (Exper. database match) = 200.00 Exper. Ref: ROY,SD & FLYNN,GL (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.111E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (exp database) Log Kaw used: -9.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9031 Biowin2 (Non-Linear Model) : 0.9466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1158 (months ) Biowin4 (Primary Survey Model) : 3.2210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0300 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9146 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): 3.47E-005 Pa (2.6E-007 mm Hg) Log Koa (Koawin est ): 13.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0865 Octanol/air (Koa) model: 7.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.758 Mackay model : 0.874 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.5531 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.162E+005 Log Koc: 5.065 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 = 2.419 (BCF = 262.1) log Kow used: 4.05 (expkow database) Volatilization from Water: Henry LC: 9.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.167E+008 hours (4.864E+006 days) Half-Life from Model Lake : 1.273E+009 hours (5.306E+007 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 5.75e-005 1.94 1000 Water 8.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.86 1.3e+004 0 Persistence Time: 2.94e+003 hr
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