- 1 of 1 defined stereocentres
4-[4-(3-Iodophenyl)-2-{4-[(R)-methylsulfinyl]phenyl}-1H-imidazol-5-yl]pyridine
Ic4cccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)c4
InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1
RXDZANYWRNIAOR-HHHXNRCGSA-N
CSID:7822400, http://www.chemspider.com/Chemical-Structure.7822400.html (accessed 13:36, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.47 (Adapted Stein & Brown method) Melting Pt (deg C): 304.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-016 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.5399 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.703E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -16.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3967 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8675 (months ) Biowin4 (Primary Survey Model) : 3.0017 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.0503 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2524 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): 2.6E-011 Pa (1.95E-013 mm Hg) Log Koa (Koawin est ): 20.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+005 Octanol/air (Koa) model: 3.72E+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 = 100.6611 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.275 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 : 5.388E+005 Log Koc: 5.731 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 = 2.200 (BCF = 158.5) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 9.49E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.359E+015 hours (5.663E+013 days) Half-Life from Model Lake : 1.483E+016 hours (6.178E+014 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 4.79e-005 2.55 1000 Water 8.79 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.88e+003 hr
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