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- Double-bond stereo
N-{3-[(E)-2-(1H-Benzimidazol-2-yl)-2-cyanovinyl]phenyl}-2,2,2-trifluoroacetamide
c1ccc2c(c1)[nH]c(n2)/C(=C/c3cccc(c3)NC(=O)C(F)(F)F)/C#N
InChI=1S/C18H11F3N4O/c19-18(20,21)17(26)23-13-5-3-4-11(9-13)8-12(10-22)16-24-14-6-1-2-7-15(14)25-16/h1-9H,(H,23,26)(H,24,25)/b12-8+
WFBFHCTYZCISPW-XYOKQWHBSA-N
CSID:11061543, http://www.chemspider.com/Chemical-Structure.11061543.html (accessed 22:50, Jul 6, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.83 (Adapted Stein & Brown method) Melting Pt (deg C): 264.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-014 (Modified Grain method) Subcooled liquid VP: 3.84E-011 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): 8.403 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.099E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -14.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5746 Biowin2 (Non-Linear Model) : 0.4049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7622 (months ) Biowin4 (Primary Survey Model) : 3.1995 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0255 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5688 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): 5.12E-009 Pa (3.84E-011 mm Hg) Log Koa (Koawin est ): 17.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 586 Octanol/air (Koa) model: 3.56E+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 = 59.4231 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.160 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs 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 : 8352 Log Koc: 3.922 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 = 1.612 (BCF = 40.95) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.69E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.539E+012 hours (2.725E+011 days) Half-Life from Model Lake : 7.134E+013 hours (2.972E+012 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 3.63e-005 3.61 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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