2-[(4-Methoxyphenoxy)methyl]-1-(2-phenylethyl)-1H-benzimidazole
COc1ccc(cc1)OCc2nc3ccccc3n2CCc4ccccc4
InChI=1S/C23H22N2O2/c1-26-19-11-13-20(14-12-19)27-17-23-24-21-9-5-6-10-22(21)25(23)16-15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
APPNPFYPUSEWTQ-UHFFFAOYSA-N
CSID:897166, http://www.chemspider.com/Chemical-Structure.897166.html (accessed 21:44, Mar 28, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.08 (Adapted Stein & Brown method) Melting Pt (deg C): 228.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method) Subcooled liquid VP: 3.96E-009 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): 0.05555 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.216E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -8.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0235 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2380 (months ) Biowin4 (Primary Survey Model) : 3.4212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0815 Biowin6 (MITI Non-Linear Model): 0.0318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0130 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): 5.28E-007 Pa (3.96E-009 mm Hg) Log Koa (Koawin est ): 13.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.7254 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.054 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.887E+005 Log Koc: 5.460 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 = 3.805 (BCF = 6380) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 2.37E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.677E+006 hours (1.949E+005 days) Half-Life from Model Lake : 5.102E+007 hours (2.126E+006 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 0.0224 2.11 1000 Water 3.44 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 3.73e+003 hr
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