Try beta.chemspider
1-(4-Bromobenzoyl)-N-(4-ethoxyphenyl)-4-piperidinecarboxamide
CCOc1ccc(cc1)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Br
InChI=1S/C21H23BrN2O3/c1-2-27-19-9-7-18(8-10-19)23-20(25)15-11-13-24(14-12-15)21(26)16-3-5-17(22)6-4-16/h3-10,15H,2,11-14H2,1H3,(H,23,25)
GXZUOCWPVAYLAG-UHFFFAOYSA-N
CSID:1102850, http://www.chemspider.com/Chemical-Structure.1102850.html (accessed 23:11, May 17, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.90 (Adapted Stein & Brown method) Melting Pt (deg C): 247.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-012 (Modified Grain method) Subcooled liquid VP: 3.52E-010 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): 1.237 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.286E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -11.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9841 Biowin2 (Non-Linear Model) : 0.9446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9434 (months ) Biowin4 (Primary Survey Model) : 3.5599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2511 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3793 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): 4.69E-008 Pa (3.52E-010 mm Hg) Log Koa (Koawin est ): 15.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 63.9 Octanol/air (Koa) model: 738 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 = 54.1239 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.371 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 : 7752 Log Koc: 3.889 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 = 2.184 (BCF = 152.6) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 4.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.655E+010 hours (1.106E+009 days) Half-Life from Model Lake : 2.896E+011 hours (1.207E+010 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000899 4.74 1000 Water 8.85 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.43 1.3e+004 0 Persistence Time: 2.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight