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- Double-bond stereo
(2E)-2-Cyano-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]acrylamide
c1ccc(cc1)c2c(n3ccccc3n2)/C=C(\C#N)/C(=O)Nc4cccc(c4)C(F)(F)F
InChI=1S/C24H15F3N4O/c25-24(26,27)18-9-6-10-19(14-18)29-23(32)17(15-28)13-20-22(16-7-2-1-3-8-16)30-21-11-4-5-12-31(20)21/h1-14H,(H,29,32)/b17-13+
HRTMTNLHWPVTJG-GHRIWEEISA-N
CSID:12235633, http://www.chemspider.com/Chemical-Structure.12235633.html (accessed 19:45, May 5, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.63 (Adapted Stein & Brown method) Melting Pt (deg C): 288.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-015 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.009825 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -16.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6665 Biowin2 (Non-Linear Model) : 0.5826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6161 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0946 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2108 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8277 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): 2.21E-010 Pa (1.66E-012 mm Hg) Log Koa (Koawin est ): 22.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+004 Octanol/air (Koa) model: 5.13E+009 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 = 52.4144 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.449 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 3.288E+005 Log Koc: 5.517 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 = 3.832 (BCF = 6795) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 9.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.339E+015 hours (5.581E+013 days) Half-Life from Model Lake : 1.461E+016 hours (6.088E+014 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 1.11e-006 4.81 1000 Water 1.33 4.32e+003 1000 Soil 62.5 8.64e+003 1000 Sediment 36.2 3.89e+004 0 Persistence Time: 1.26e+004 hr
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