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3-Fluoro-N-(4-piperidinyl)benzamide
c1cc(cc(c1)F)C(=O)NC2CCNCC2
InChI=1S/C12H15FN2O/c13-10-3-1-2-9(8-10)12(16)15-11-4-6-14-7-5-11/h1-3,8,11,14H,4-7H2,(H,15,16)
XOMMEPFBBQOIBI-UHFFFAOYSA-N
CSID:3964935, http://www.chemspider.com/Chemical-Structure.3964935.html (accessed 10:41, May 25, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.16 (Adapted Stein & Brown method) Melting Pt (deg C): 152.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-007 (Modified Grain method) Subcooled liquid VP: 1.9E-005 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): 1214 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.296E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -10.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1957 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2713 (weeks-months) Biowin4 (Primary Survey Model) : 3.7892 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3524 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3768 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): 0.00253 Pa (1.9E-005 mm Hg) Log Koa (Koawin est ): 11.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 0.223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.041 Mackay model : 0.0865 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.7572 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1492 Log Koc: 3.174 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 = 0.599 (BCF = 3.97) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.613E+008 hours (2.755E+007 days) Half-Life from Model Lake : 7.214E+009 hours (3.006E+008 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 1.49e-005 2.43 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.27e+003 hr
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