Try beta.chemspider
N-(3-Fluorophenyl)isonicotinamide
c1cc(cc(c1)F)NC(=O)c2ccncc2
InChI=1S/C12H9FN2O/c13-10-2-1-3-11(8-10)15-12(16)9-4-6-14-7-5-9/h1-8H,(H,15,16)
JZCXAENTXWAPCY-UHFFFAOYSA-N
CSID:669277, http://www.chemspider.com/Chemical-Structure.669277.html (accessed 13:33, May 4, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.25 (Adapted Stein & Brown method) Melting Pt (deg C): 147.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 1244 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6698.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.065E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -10.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1098 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0460 (months ) Biowin4 (Primary Survey Model) : 3.7359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2452 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1458 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): 0.00315 Pa (2.36E-005 mm Hg) Log Koa (Koawin est ): 11.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000953 Octanol/air (Koa) model: 0.165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0333 Mackay model : 0.0709 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8905 E-12 cm3/molecule-sec Half-Life = 0.673 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 588 Log Koc: 2.769 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 = 0.618 (BCF = 4.15) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 1.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.604E+008 hours (1.918E+007 days) Half-Life from Model Lake : 5.022E+009 hours (2.093E+008 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 1.62e-005 16.2 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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