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4-[4-(4-Fluorophenyl)-2-(5-phenyl-1-pentyn-1-yl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]pyridine
Fc1ccc(cc1)c4nc(C#CCCCc2ccccc2)n(CCCc3ccccc3)c4c5ccncc5
InChI=1S/C34H30FN3/c35-31-20-18-29(19-21-31)33-34(30-22-24-36-25-23-30)38(26-10-16-28-14-6-2-7-15-28)32(37-33)17-9-3-8-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,18-25H,3,8,10,13,16,26H2
IOKBLNMQALUDJY-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 9.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.13 (Adapted Stein & Brown method) Melting Pt (deg C): 302.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-016 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 7.604e-006 log Kow used: 9.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2434e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.867E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.34 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0894 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3683 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5562 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0562 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): 3.61E-011 Pa (2.71E-013 mm Hg) Log Koa (Koawin est ): 19.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E+004 Octanol/air (Koa) model: 6.11E+006 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 = 82.4992 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 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 : 4.383E+009 Log Koc: 9.642 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 = 1.604 (BCF = 40.21) log Kow used: 9.34 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.087E+008 hours (2.536E+007 days) Half-Life from Model Lake : 6.64E+009 hours (2.767E+008 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0114 3.1 1000 Water 0.726 4.32e+003 1000 Soil 41.2 8.64e+003 1000 Sediment 58.1 3.89e+004 0 Persistence Time: 1.11e+004 hr
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