2',4-Difluoro-5'-[8-fluoro-7-(2-hydroxy-2-propanyl)imidazo[1,2-a]pyridin-3-yl]-2-biphenylcarbonitrile
CC(C)(C1=C(C2=NC=C(N2C=C1)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)F)C#N)F)O
InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
SJMMDWXJSSJHOQ-UHFFFAOYSA-N
CSID:8177015, http://www.chemspider.com/Chemical-Structure.8177015.html (accessed 15:21, Mar 29, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.95 (Adapted Stein & Brown method) Melting Pt (deg C): 249.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-015 (Modified Grain method) Subcooled liquid VP: 6.27E-013 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): 0.0373 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.219E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -14.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7533 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7836 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0817 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2337 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5162 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): 8.36E-011 Pa (6.27E-013 mm Hg) Log Koa (Koawin est ): 19.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+004 Octanol/air (Koa) model: 1.01E+007 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 = 36.5775 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.509 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 : 9.291E+004 Log Koc: 4.968 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 = 3.451 (BCF = 2823) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.094E+012 hours (3.373E+011 days) Half-Life from Model Lake : 8.83E+013 hours (3.679E+012 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.00044 7.02 1000 Water 2.19 4.32e+003 1000 Soil 73.5 8.64e+003 1000 Sediment 24.3 3.89e+004 0 Persistence Time: 1.06e+004 hr
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