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1-Acetyl-N-(3-chloro-4-fluorophenyl)-4-piperidinecarboxamide
CC(=O)N1CCC(CC1)C(=O)Nc2ccc(c(c2)Cl)F
InChI=1S/C14H16ClFN2O2/c1-9(19)18-6-4-10(5-7-18)14(20)17-11-2-3-13(16)12(15)8-11/h2-3,8,10H,4-7H2,1H3,(H,17,20)
UEPZLHGOLKQHAJ-UHFFFAOYSA-N
CSID:4973168, http://www.chemspider.com/Chemical-Structure.4973168.html (accessed 20:37, Aug 8, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.41 (Adapted Stein & Brown method) Melting Pt (deg C): 189.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-009 (Modified Grain method) Subcooled liquid VP: 4.53E-007 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): 289.4 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2152.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.153E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -9.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0332 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8170 (months ) Biowin4 (Primary Survey Model) : 3.6757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2166 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5084 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): 6.04E-005 Pa (4.53E-007 mm Hg) Log Koa (Koawin est ): 11.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0497 Octanol/air (Koa) model: 0.0764 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.642 Mackay model : 0.799 Octanol/air (Koa) model: 0.859 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6326 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.322 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1025 Log Koc: 3.011 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 = 0.774 (BCF = 5.945) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 6.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.584E+008 hours (6.599E+006 days) Half-Life from Model Lake : 1.728E+009 hours (7.199E+007 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000167 6.65 1000 Water 25.2 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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