3-[2-(2-Methyl-2-propanyl)-5-phenyl-1H-imidazol-4-yl]pyridine
CC(C)(C)c1[nH]c(c(n1)c2cccnc2)c3ccccc3
InChI=1S/C18H19N3/c1-18(2,3)17-20-15(13-8-5-4-6-9-13)16(21-17)14-10-7-11-19-12-14/h4-12H,1-3H3,(H,20,21)
CEOUDUCITJEQQT-UHFFFAOYSA-N
CSID:142597, http://www.chemspider.com/Chemical-Structure.142597.html (accessed 14:14, Mar 28, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.48 (Adapted Stein & Brown method) Melting Pt (deg C): 211.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 3.476 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.129E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -8.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4051 Biowin2 (Non-Linear Model) : 0.0764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1819 (months ) Biowin4 (Primary Survey Model) : 3.2803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0037 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 12.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 1.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5320 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.011E+005 Log Koc: 5.005 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 = 2.617 (BCF = 413.9) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 7.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.304E+007 hours (5.432E+005 days) Half-Life from Model Lake : 1.422E+008 hours (5.925E+006 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.0133 6.33 1000 Water 8.42 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.33 1.3e+004 0 Persistence Time: 2.84e+003 hr
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