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4-[5-(2,5-Dimethylphenyl)-4-phenyl-1H-imidazol-2-yl]-N,N-dimethylaniline
Cc1ccc(c(c1)c2c(nc([nH]2)c3ccc(cc3)N(C)C)c4ccccc4)C
InChI=1S/C25H25N3/c1-17-10-11-18(2)22(16-17)24-23(19-8-6-5-7-9-19)26-25(27-24)20-12-14-21(15-13-20)28(3)4/h5-16H,1-4H3,(H,26,27)
XREKVYRSKHCWLX-UHFFFAOYSA-N
CSID:1370852, http://www.chemspider.com/Chemical-Structure.1370852.html (accessed 19:11, Jul 5, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.14 (Adapted Stein & Brown method) Melting Pt (deg C): 266.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-014 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.01072 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0092751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -8.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6048 Biowin2 (Non-Linear Model) : 0.1855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0046 (months ) Biowin4 (Primary Survey Model) : 2.8974 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2836 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0684 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): 3.95E-009 Pa (2.96E-011 mm Hg) Log Koa (Koawin est ): 15.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 760 Octanol/air (Koa) model: 760 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 = 202.8016 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 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 : 6.674E+005 Log Koc: 5.824 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 = 4.400 (BCF = 2.509e+004) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 3.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.412E+007 hours (1.421E+006 days) Half-Life from Model Lake : 3.722E+008 hours (1.551E+007 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.0127 1.27 1000 Water 1.81 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 65.7 1.3e+004 0 Persistence Time: 4.47e+003 hr
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