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2-(1H-Benzimidazol-2-yl)-3-(4-fluorophenyl)acrylonitrile
c1ccc2c(c1)[nH]c(n2)C(=Cc3ccc(cc3)F)C#N
InChI=1S/C16H10FN3/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H,(H,19,20)
AOJIZTRFKUSXNB-UHFFFAOYSA-N
CSID:2120830, http://www.chemspider.com/Chemical-Structure.2120830.html (accessed 23:55, May 17, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.91 (Adapted Stein & Brown method) Melting Pt (deg C): 201.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-010 (Modified Grain method) Subcooled liquid VP: 3.29E-008 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): 27.22 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.971 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 : 2.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.765E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -9.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1192 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1280 (months ) Biowin4 (Primary Survey Model) : 3.4162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0899 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0009 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): 4.39E-006 Pa (3.29E-008 mm Hg) Log Koa (Koawin est ): 12.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.684 Octanol/air (Koa) model: 0.301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0459 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.565 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): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.333E+004 Log Koc: 4.125 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 = 1.644 (BCF = 44.07) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.338E+007 hours (1.807E+006 days) Half-Life from Model Lake : 4.732E+008 hours (1.972E+007 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.00392 4.15 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.295 1.3e+004 0 Persistence Time: 2.63e+003 hr
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