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2-(5-chloropent-1-ynyl)-4,5-bis(4-fluorophenyl)-1-(3-phenylpropyl)imidazole
Fc1ccc(cc1)c3nc(C#CCCCCl)n(CCCc2ccccc2)c3c4ccc(F)cc4
InChI=1S/C29H25ClF2N2/c30-20-6-2-5-11-27-33-28(23-12-16-25(31)17-13-23)29(24-14-18-26(32)19-15-24)34(27)21-7-10-22-8-3-1-4-9-22/h1,3-4,8-9,12-19H,2,6-7,10,20-21H2
FRBQVLRMOBSEDL-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) = 9.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.94 (Adapted Stein & Brown method) Melting Pt (deg C): 273.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-014 (Modified Grain method) Subcooled liquid VP: 1.14E-011 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): 1.241e-005 log Kow used: 9.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1884e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.042E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.27 (KowWin est) Log Kaw used: -6.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.737 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0272 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1096 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0251 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3669 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1928 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): 1.52E-009 Pa (1.14E-011 mm Hg) Log Koa (Koawin est ): 15.737 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+003 Octanol/air (Koa) model: 1.34E+003 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 = 77.0444 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.666 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 : 3.255E+008 Log Koc: 8.513 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 = 1.693 (BCF = 49.35) log Kow used: 9.27 (estimated) Volatilization from Water: Henry LC: 8.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.528E+005 hours (6367 days) Half-Life from Model Lake : 1.667E+006 hours (6.947E+004 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 0.012 3.32 1000 Water 0.725 4.32e+003 1000 Soil 41.3 8.64e+003 1000 Sediment 57.9 3.89e+004 0 Persistence Time: 1.11e+004 hr
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