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4-Fluoro-N-[4-(1-methyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]benzamide
Cn1c2ccccc2nc1c3c(non3)NC(=O)c4ccc(cc4)F
InChI=1S/C17H12FN5O2/c1-23-13-5-3-2-4-12(13)19-16(23)14-15(22-25-21-14)20-17(24)10-6-8-11(18)9-7-10/h2-9H,1H3,(H,20,22,24)
RZHUNSKDGQTPNX-UHFFFAOYSA-N
CSID:516428, http://www.chemspider.com/Chemical-Structure.516428.html (accessed 23:45, Apr 25, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.13 (Adapted Stein & Brown method) Melting Pt (deg C): 251.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-013 (Modified Grain method) Subcooled liquid VP: 1.91E-010 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): 7.718 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.721E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -12.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0129 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9926 (months ) Biowin4 (Primary Survey Model) : 3.5800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0812 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5748 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): 2.55E-008 Pa (1.91E-010 mm Hg) Log Koa (Koawin est ): 16.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 118 Octanol/air (Koa) model: 3.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9032 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.863 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1468 Log Koc: 3.167 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 = 1.988 (BCF = 97.2) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 5.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.927E+011 hours (8.03E+009 days) Half-Life from Model Lake : 2.102E+012 hours (8.759E+010 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.000213 3.72 1000 Water 9.23 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.775 1.3e+004 0 Persistence Time: 2.82e+003 hr
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