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N-{3-[(4-Benzyl-1-piperidinyl)carbonyl]phenyl}-2-methylpropanamide
CC(C)C(=O)Nc1cccc(c1)C(=O)N2CCC(CC2)Cc3ccccc3
InChI=1S/C23H28N2O2/c1-17(2)22(26)24-21-10-6-9-20(16-21)23(27)25-13-11-19(12-14-25)15-18-7-4-3-5-8-18/h3-10,16-17,19H,11-15H2,1-2H3,(H,24,26)
RAWWQNCCFOQOEG-UHFFFAOYSA-N
CSID:1093535, http://www.chemspider.com/Chemical-Structure.1093535.html (accessed 17:02, May 21, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.35 (Adapted Stein & Brown method) Melting Pt (deg C): 234.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 1.235 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.64608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.631E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -9.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1771 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2324 (months ) Biowin4 (Primary Survey Model) : 3.6691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0592 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8277 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 14.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 27 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 = 44.5998 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.878 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 : 3.253E+004 Log Koc: 4.512 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 = 2.557 (BCF = 360.7) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 3.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.957E+008 hours (1.232E+007 days) Half-Life from Model Lake : 3.226E+009 hours (1.344E+008 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.0124 5.76 1000 Water 8.56 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 4.48 1.3e+004 0 Persistence Time: 2.81e+003 hr
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