N-(4-Bromophenyl)-3-(4-methyl-1-piperidinyl)propanamide
CC1CCN(CC1)CCC(=O)Nc2ccc(cc2)Br
InChI=1S/C15H21BrN2O/c1-12-6-9-18(10-7-12)11-8-15(19)17-14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3,(H,17,19)
UDLRBHGQXATRNY-UHFFFAOYSA-N
CSID:562949, http://www.chemspider.com/Chemical-Structure.562949.html (accessed 03:01, Apr 20, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.60 (Adapted Stein & Brown method) Melting Pt (deg C): 182.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 9.571 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 332.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.064E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -10.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4873 Biowin2 (Non-Linear Model) : 0.0563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0354 (months ) Biowin4 (Primary Survey Model) : 3.1424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1766 Biowin6 (MITI Non-Linear Model): 0.0415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6566 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 13.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 7.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5930 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3294 Log Koc: 3.518 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 = 1.968 (BCF = 92.97) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 2.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.756E+008 hours (1.982E+007 days) Half-Life from Model Lake : 5.189E+009 hours (2.162E+008 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 2.18e-005 1.95 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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