Try beta.chemspider
4-Fluoro-N-[2-(4-methoxyphenyl)-2-(1-piperidinyl)ethyl]benzamide
COc1ccc(cc1)C(CNC(=O)c2ccc(cc2)F)N3CCCCC3
InChI=1S/C21H25FN2O2/c1-26-19-11-7-16(8-12-19)20(24-13-3-2-4-14-24)15-23-21(25)17-5-9-18(22)10-6-17/h5-12,20H,2-4,13-15H2,1H3,(H,23,25)
WEVXFLBMPVUREB-UHFFFAOYSA-N
CSID:12002720, http://www.chemspider.com/Chemical-Structure.12002720.html (accessed 16:50, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.79 (Adapted Stein & Brown method) Melting Pt (deg C): 210.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-010 (Modified Grain method) Subcooled liquid VP: 3.51E-008 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): 1.532 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.145E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -12.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0953 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6374 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1106 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0126 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): 4.68E-006 Pa (3.51E-008 mm Hg) Log Koa (Koawin est ): 16.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.641 Octanol/air (Koa) model: 4.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.9425 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+005 Log Koc: 5.020 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 = 2.517 (BCF = 328.7) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.007E+010 hours (2.503E+009 days) Half-Life from Model Lake : 6.554E+011 hours (2.731E+010 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 1.1e-006 1.68 1000 Water 3.88 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.66 3.89e+004 0 Persistence Time: 8.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight