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1-Benzyl-2-(4-methoxyphenyl)-1H-benzimidazole
COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4
InChI=1S/C21H18N2O/c1-24-18-13-11-17(12-14-18)21-22-19-9-5-6-10-20(19)23(21)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3
ISMBHJPYMAQLNS-UHFFFAOYSA-N
CSID:654290, http://www.chemspider.com/Chemical-Structure.654290.html (accessed 08:11, May 9, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.90 (Adapted Stein & Brown method) Melting Pt (deg C): 216.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-010 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.2812 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.824E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -6.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8579 Biowin2 (Non-Linear Model) : 0.9303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4683 (weeks-months) Biowin4 (Primary Survey Model) : 3.4762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0236 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0952 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): 1.83E-006 Pa (1.37E-008 mm Hg) Log Koa (Koawin est ): 12.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64 Octanol/air (Koa) model: 0.448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5118 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.065E+005 Log Koc: 5.315 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 = 3.408 (BCF = 2556) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 2.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.617E+005 hours (1.507E+004 days) Half-Life from Model Lake : 3.946E+006 hours (1.644E+005 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.0664 3.04 1000 Water 8.28 900 1000 Soil 53.8 1.8e+003 1000 Sediment 37.9 8.1e+003 0 Persistence Time: 1.81e+003 hr
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