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2-(4-Benzyl-1-piperidinyl)-N-cyclopentyl-2-(4-methylphenyl)acetamide
Cc1ccc(cc1)C(C(=O)NC2CCCC2)N3CCC(CC3)Cc4ccccc4
InChI=1S/C26H34N2O/c1-20-11-13-23(14-12-20)25(26(29)27-24-9-5-6-10-24)28-17-15-22(16-18-28)19-21-7-3-2-4-8-21/h2-4,7-8,11-14,22,24-25H,5-6,9-10,15-19H2,1H3,(H,27,29)
YMGNMILANIBKAG-UHFFFAOYSA-N
CSID:13126806, http://www.chemspider.com/Chemical-Structure.13126806.html (accessed 09:54, Apr 26, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.17 (Adapted Stein & Brown method) Melting Pt (deg C): 233.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.002989 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.874E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -9.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8039 Biowin2 (Non-Linear Model) : 0.7077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8994 (months ) Biowin4 (Primary Survey Model) : 3.0695 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1753 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7890 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): 2.59E-007 Pa (1.94E-009 mm Hg) Log Koa (Koawin est ): 16.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.6 Octanol/air (Koa) model: 2.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.4100 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.448E+006 Log Koc: 6.161 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 = 4.664 (BCF = 4.617e+004) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 3.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.528E+008 hours (1.47E+007 days) Half-Life from Model Lake : 3.848E+009 hours (1.603E+008 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.004 1.88 1000 Water 1.32 1.44e+003 1000 Soil 40.2 2.88e+003 1000 Sediment 58.4 1.3e+004 0 Persistence Time: 5.73e+003 hr
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