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N-[2-(1H-Benzimidazol-2-yl)phenyl]-2-[(4-fluorophenyl)sulfanyl]acetamide
Fc4ccc(SCC(=O)Nc3ccccc3c2nc1ccccc1n2)cc4
InChI=1S/C21H16FN3OS/c22-14-9-11-15(12-10-14)27-13-20(26)23-17-6-2-1-5-16(17)21-24-18-7-3-4-8-19(18)25-21/h1-12H,13H2,(H,23,26)(H,24,25)
DZJLSPCWZOWFRX-UHFFFAOYSA-N
CSID:5492402, http://www.chemspider.com/Chemical-Structure.5492402.html (accessed 10:34, Apr 24, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.07 (Adapted Stein & Brown method) Melting Pt (deg C): 290.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-015 (Modified Grain method) Subcooled liquid VP: 1.34E-012 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): 4.296 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.757E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -14.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0320 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9039 (months ) Biowin4 (Primary Survey Model) : 3.5221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1187 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8510 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): 1.79E-010 Pa (1.34E-012 mm Hg) Log Koa (Koawin est ): 17.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+004 Octanol/air (Koa) model: 2.37E+005 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 = 81.1180 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.582 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 : 1.207E+005 Log Koc: 5.082 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 = 1.998 (BCF = 99.49) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 8.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.418E+013 hours (5.91E+011 days) Half-Life from Model Lake : 1.547E+014 hours (6.447E+012 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.000542 3.17 1000 Water 9.23 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.795 1.3e+004 0 Persistence Time: 2.82e+003 hr
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