Try beta.chemspider
4-Fluoro-N-phenyl-N-(2-pyridinyl)benzamide
c1ccc(cc1)N(c2ccccn2)C(=O)c3ccc(cc3)F
InChI=1S/C18H13FN2O/c19-15-11-9-14(10-12-15)18(22)21(16-6-2-1-3-7-16)17-8-4-5-13-20-17/h1-13H
PTKQJSLBBFZEMJ-UHFFFAOYSA-N
CSID:10946319, http://www.chemspider.com/Chemical-Structure.10946319.html (accessed 08:33, May 23, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.90 (Adapted Stein & Brown method) Melting Pt (deg C): 167.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-008 (Modified Grain method) Subcooled liquid VP: 2.05E-006 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): 1.989 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.358E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -9.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0179 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8999 (months ) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0599 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1131 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): 0.000273 Pa (2.05E-006 mm Hg) Log Koa (Koawin est ): 13.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 19.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.284 Mackay model : 0.468 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9991 E-12 cm3/molecule-sec Half-Life = 0.629 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.315E+004 Log Koc: 4.365 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 = 2.758 (BCF = 572.7) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 9.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.042E+008 hours (4.34E+006 days) Half-Life from Model Lake : 1.136E+009 hours (4.735E+007 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 6.38e-005 15.1 1000 Water 7.7 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 3.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight