2-Fluoro-N-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]benzamide
O=C(Nc1nnc(o1)c2cccnc2)c3ccccc3F CopyCopied
InChI=1S/C14H9FN4O2/c15-11-6-2-1-5-10(11)12(20)17-14-19-18-13(21-14)9-4-3-7-16-8-9/h1-8H,(H,17,19,20) CopyCopied
WRJWSPFNKCTJJD-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
SDCCGMLS-0065502.P001 [DBID]
ZINC04265011 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.56 (Adapted Stein & Brown method) Melting Pt (deg C): 210.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-010 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 1986 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19260 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.667E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -14.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1422 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8957 (months ) Biowin4 (Primary Survey Model) : 3.6378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0428 Biowin6 (MITI Non-Linear Model): 0.0003 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): 4.47E-006 Pa (3.35E-008 mm Hg) Log Koa (Koawin est ): 15.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.672 Octanol/air (Koa) model: 845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8693 E-12 cm3/molecule-sec Half-Life = 1.557 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.685 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1333 Log Koc: 3.125 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 = 0.095 (BCF = 1.246) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 7.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+013 hours (5.405E+011 days) Half-Life from Model Lake : 1.415E+014 hours (5.896E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.03e-008 37.4 1000 Water 42.9 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 0.0923 1.3e+004 0 Persistence Time: 1.3e+003 hr
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