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4-Cyano-2-fluoro-N-[4-(1-piperidinyl)phenyl]benzamide
c1cc(ccc1NC(=O)c2ccc(cc2F)C#N)N3CCCCC3
InChI=1S/C19H18FN3O/c20-18-12-14(13-21)4-9-17(18)19(24)22-15-5-7-16(8-6-15)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,22,24)
LKBZSHWAZYAYHO-UHFFFAOYSA-N
CSID:588303, http://www.chemspider.com/Chemical-Structure.588303.html (accessed 04:43, May 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.71 (Adapted Stein & Brown method) Melting Pt (deg C): 213.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-010 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 1.917 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.083E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -11.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0955 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6862 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0371 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0747 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): 3.12E-006 Pa (2.34E-008 mm Hg) Log Koa (Koawin est ): 15.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.962 Octanol/air (Koa) model: 259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.5641 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7591 Log Koc: 3.880 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 = 2.369 (BCF = 233.9) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.659E+009 hours (1.941E+008 days) Half-Life from Model Lake : 5.082E+010 hours (2.118E+009 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 2.06e-005 2.5 1000 Water 4.06 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.7 3.89e+004 0 Persistence Time: 8.1e+003 hr
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