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N-[2-(1-Propyl-1H-benzimidazol-2-yl)ethyl]butanamide
CCCC(=O)NCCc1nc2ccccc2n1CCC
InChI=1S/C16H23N3O/c1-3-7-16(20)17-11-10-15-18-13-8-5-6-9-14(13)19(15)12-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,17,20)
WBVOEVRKSWYEHX-UHFFFAOYSA-N
CSID:2874837, http://www.chemspider.com/Chemical-Structure.2874837.html (accessed 14:52, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.92 (Adapted Stein & Brown method) Melting Pt (deg C): 210.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-010 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 28.97 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.942E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8822 Biowin2 (Non-Linear Model) : 0.9165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4660 (weeks-months) Biowin4 (Primary Survey Model) : 3.5902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2505 Biowin6 (MITI Non-Linear Model): 0.1258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2645 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): 4.92E-006 Pa (3.69E-008 mm Hg) Log Koa (Koawin est ): 12.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.61 Octanol/air (Koa) model: 0.918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.9500 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8152 Log Koc: 3.911 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 = 1.807 (BCF = 64.14) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 1.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.135E+007 hours (3.39E+006 days) Half-Life from Model Lake : 8.874E+008 hours (3.698E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.00297 2.38 1000 Water 12.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.505 8.1e+003 0 Persistence Time: 1.78e+003 hr
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