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- Double-bond stereo
N-{(E)-2-[5-(Trifluoromethyl)-1H-benzimidazol-1-yl]vinyl}-4-biphenylcarboxamide
c1ccc(cc1)c2ccc(cc2)C(=O)N/C=C/n3cnc4c3ccc(c4)C(F)(F)F
InChI=1S/C23H16F3N3O/c24-23(25,26)19-10-11-21-20(14-19)28-15-29(21)13-12-27-22(30)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15H,(H,27,30)/b13-12+
KHAKEMCTOKHWMZ-OUKQBFOZSA-N
CSID:1736818, http://www.chemspider.com/Chemical-Structure.1736818.html (accessed 09:27, May 26, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.68 (Adapted Stein & Brown method) Melting Pt (deg C): 266.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-014 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 0.1088 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.395E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -10.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3714 Biowin2 (Non-Linear Model) : 0.0188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7537 (months ) Biowin4 (Primary Survey Model) : 3.1959 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2019 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9012 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): 4.07E-009 Pa (3.05E-011 mm Hg) Log Koa (Koawin est ): 15.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 738 Octanol/air (Koa) model: 2.04E+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 = 47.5513 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.1113 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.463 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 9.972E+005 Log Koc: 5.999 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 = 3.271 (BCF = 1864) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 4.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.774E+009 hours (1.156E+008 days) Half-Life from Model Lake : 3.026E+010 hours (1.261E+009 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0371 4.48 1000 Water 6.52 1.44e+003 1000 Soil 65.4 2.88e+003 1000 Sediment 28.1 1.3e+004 0 Persistence Time: 2.98e+003 hr
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