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N-{2-[(4-Benzyl-1-piperidinyl)carbonyl]phenyl}-4-methylbenzamide
Cc1ccc(cc1)C(=O)Nc2ccccc2C(=O)N3CCC(CC3)Cc4ccccc4
InChI=1S/C27H28N2O2/c1-20-11-13-23(14-12-20)26(30)28-25-10-6-5-9-24(25)27(31)29-17-15-22(16-18-29)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3,(H,28,30)
GVSLVRLFKGSYTJ-UHFFFAOYSA-N
CSID:501797, http://www.chemspider.com/Chemical-Structure.501797.html (accessed 15:17, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.29 (Adapted Stein & Brown method) Melting Pt (deg C): 266.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-014 (Modified Grain method) Subcooled liquid VP: 2.94E-011 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): 0.01617 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.212E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -10.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2089 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0514 (months ) Biowin4 (Primary Survey Model) : 3.5312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0779 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2562 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): 3.92E-009 Pa (2.94E-011 mm Hg) Log Koa (Koawin est ): 16.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 765 Octanol/air (Koa) model: 1.58E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.9454 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.681E+005 Log Koc: 5.225 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 = 3.988 (BCF = 9727) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 4.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.541E+009 hours (1.059E+008 days) Half-Life from Model Lake : 2.772E+010 hours (1.155E+009 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.0266 4.85 1000 Water 2.46 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 54.8 1.3e+004 0 Persistence Time: 4.54e+003 hr
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