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5-(4-Biphenylyl)-2-[4-(methylsulfanyl)phenyl]-4-phenyl-1H-imidazole
CSc1ccc(cc1)c2[nH]c(c(n2)c3ccccc3)c4ccc(cc4)c5ccccc5
InChI=1S/C28H22N2S/c1-31-25-18-16-24(17-19-25)28-29-26(22-10-6-3-7-11-22)27(30-28)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-19H,1H3,(H,29,30)
UEVFDJJFBSLLSB-UHFFFAOYSA-N
CSID:1684583, http://www.chemspider.com/Chemical-Structure.1684583.html (accessed 02:02, Jul 4, 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) = 7.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.56 (Adapted Stein & Brown method) Melting Pt (deg C): 306.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-016 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.0006049 log Kow used: 7.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8777e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-012 atm-m3/mole Group Method: 1.65E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.038E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.72 (KowWin est) Log Kaw used: -9.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8045 Biowin2 (Non-Linear Model) : 0.6600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3182 (weeks-months) Biowin4 (Primary Survey Model) : 3.2536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3847 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5249 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): 2.15E-011 Pa (1.61E-013 mm Hg) Log Koa (Koawin est ): 17.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+005 Octanol/air (Koa) model: 8.28E+004 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 = 55.2359 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.324 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 : 6.325E+007 Log Koc: 7.801 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 = 3.830 (BCF = 6759) log Kow used: 7.72 (estimated) Volatilization from Water: Henry LC: 3.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.144E+008 hours (1.31E+007 days) Half-Life from Model Lake : 3.43E+009 hours (1.429E+008 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0544 4.65 1000 Water 1.89 900 1000 Soil 30.6 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 3.24e+003 hr
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