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N-{1-[1-(2-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}butanamide
CCCC(=O)NC(C)c1nc2ccccc2n1Cc3ccccc3Cl
InChI=1S/C20H22ClN3O/c1-3-8-19(25)22-14(2)20-23-17-11-6-7-12-18(17)24(20)13-15-9-4-5-10-16(15)21/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,22,25)
YECFRJWJJJSBCV-UHFFFAOYSA-N
CSID:3942007, http://www.chemspider.com/Chemical-Structure.3942007.html (accessed 20:33, Apr 26, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.57 (Adapted Stein & Brown method) Melting Pt (deg C): 244.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-012 (Modified Grain method) Subcooled liquid VP: 5.13E-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): 0.739 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.369E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -10.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6059 Biowin2 (Non-Linear Model) : 0.2028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1519 (months ) Biowin4 (Primary Survey Model) : 3.3744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1138 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9789 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): 6.84E-008 Pa (5.13E-010 mm Hg) Log Koa (Koawin est ): 15.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.9 Octanol/air (Koa) model: 528 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.3066 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.207 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 : 1.429E+005 Log Koc: 5.155 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 = 2.806 (BCF = 639) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 4.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.741E+009 hours (1.142E+008 days) Half-Life from Model Lake : 2.99E+010 hours (1.246E+009 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.00456 2.41 1000 Water 7.87 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 8.72 1.3e+004 0 Persistence Time: 2.97e+003 hr
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