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2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
c1ccc2c(c1)[nH]c(n2)SCC(=O)Nc3ccc(cc3)OC(F)(F)F
InChI=1S/C16H12F3N3O2S/c17-16(18,19)24-11-7-5-10(6-8-11)20-14(23)9-25-15-21-12-3-1-2-4-13(12)22-15/h1-8H,9H2,(H,20,23)(H,21,22)
VABAVNKILRKJML-UHFFFAOYSA-N
CSID:966893, http://www.chemspider.com/Chemical-Structure.966893.html (accessed 18:59, Aug 2, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.97 (Adapted Stein & Brown method) Melting Pt (deg C): 252.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-013 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 3.427 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.983E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -13.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3943 Biowin2 (Non-Linear Model) : 0.0503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7621 (months ) Biowin4 (Primary Survey Model) : 3.3259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1084 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2912 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): 2.28E-008 Pa (1.71E-010 mm Hg) Log Koa (Koawin est ): 17.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 7.05E+004 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 = 216.7131 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 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 : 5599 Log Koc: 3.748 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 = 2.142 (BCF = 138.6) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 4.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.691E+012 hours (1.121E+011 days) Half-Life from Model Lake : 2.936E+013 hours (1.223E+012 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 1.76e-005 1.18 1000 Water 8.9 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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