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N-{2-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2-phenoxyacetamide
c1ccc(cc1)OCC(=O)NCCc2nc3ccccc3n2Cc4ccccc4Cl
InChI=1S/C24H22ClN3O2/c25-20-11-5-4-8-18(20)16-28-22-13-7-6-12-21(22)27-23(28)14-15-26-24(29)17-30-19-9-2-1-3-10-19/h1-13H,14-17H2,(H,26,29)
NHWYLJHETVQGLY-UHFFFAOYSA-N
CSID:1250169, http://www.chemspider.com/Chemical-Structure.1250169.html (accessed 07:30, May 23, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.56 (Adapted Stein & Brown method) Melting Pt (deg C): 281.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-015 (Modified Grain method) Subcooled liquid VP: 4.15E-012 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): 0.05942 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.616E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -12.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8900 Biowin2 (Non-Linear Model) : 0.9126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8994 (months ) Biowin4 (Primary Survey Model) : 3.2955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1148 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0556 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): 5.53E-010 Pa (4.15E-012 mm Hg) Log Koa (Koawin est ): 17.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+003 Octanol/air (Koa) model: 2.01E+005 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 = 129.1957 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.993 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 : 7.906E+005 Log Koc: 5.898 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 = 3.437 (BCF = 2735) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.714E+011 hours (7.141E+009 days) Half-Life from Model Lake : 1.87E+012 hours (7.791E+010 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.00766 1.99 1000 Water 4.98 1.44e+003 1000 Soil 61.9 2.88e+003 1000 Sediment 33.1 1.3e+004 0 Persistence Time: 3.64e+003 hr
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