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2-Chloro-1-trityl-1H-imidazole
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)n4ccnc4Cl
InChI=1S/C22H17ClN2/c23-21-24-16-17-25(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
JTMBWVKMAGHXKI-UHFFFAOYSA-N
CSID:2053756, http://www.chemspider.com/Chemical-Structure.2053756.html (accessed 17:44, Jul 27, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.52 (Adapted Stein & Brown method) Melting Pt (deg C): 206.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-010 (Modified Grain method) Subcooled liquid VP: 3.78E-008 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): 0.02984 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.843E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -5.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6013 Biowin2 (Non-Linear Model) : 0.4429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0844 (months ) Biowin4 (Primary Survey Model) : 3.0461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1003 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8682 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): 5.04E-006 Pa (3.78E-008 mm Hg) Log Koa (Koawin est ): 12.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.595 Octanol/air (Koa) model: 0.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.2119 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.359 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.641E+006 Log Koc: 6.215 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 = 4.122 (BCF = 1.325e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 3.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.485E+004 hours (1452 days) Half-Life from Model Lake : 3.803E+005 hours (1.585E+004 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.0522 6.72 1000 Water 2.22 1.44e+003 1000 Soil 37.5 2.88e+003 1000 Sediment 60.2 1.3e+004 0 Persistence Time: 4.42e+003 hr
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