4-Chloro-N-[(1-pentyl-1H-benzimidazol-2-yl)methyl]benzamide
CCCCCn1c2ccccc2nc1CNC(=O)c3ccc(cc3)Cl
InChI=1S/C20H22ClN3O/c1-2-3-6-13-24-18-8-5-4-7-17(18)23-19(24)14-22-20(25)15-9-11-16(21)12-10-15/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,22,25)
TYVMFJJABHNMEO-UHFFFAOYSA-N
CSID:3781831, http://www.chemspider.com/Chemical-Structure.3781831.html (accessed 13:24, Apr 18, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.56 (Adapted Stein & Brown method) Melting Pt (deg C): 247.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 3.38E-010 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): 0.1668 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.649E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -10.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7143 Biowin2 (Non-Linear Model) : 0.6165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4503 (weeks-months) Biowin4 (Primary Survey Model) : 3.6435 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0056 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1982 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): 4.51E-008 Pa (3.38E-010 mm Hg) Log Koa (Koawin est ): 15.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.6 Octanol/air (Koa) model: 935 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 = 105.3253 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.219 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 : 6.511E+004 Log Koc: 4.814 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 = 3.388 (BCF = 2446) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 1.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.431E+008 hours (3.513E+007 days) Half-Life from Model Lake : 9.198E+009 hours (3.832E+008 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0202 2.44 1000 Water 7.22 900 1000 Soil 61 1.8e+003 1000 Sediment 31.7 8.1e+003 0 Persistence Time: 2.19e+003 hr
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