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N-[2-(1H-Benzimidazol-2-yl)ethyl]propanamide
CCC(=O)NCCc1[nH]c2ccccc2n1
InChI=1S/C12H15N3O/c1-2-12(16)13-8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)
QNEQDAQMQXMDIZ-UHFFFAOYSA-N
CSID:639890, http://www.chemspider.com/Chemical-Structure.639890.html (accessed 03:34, Apr 24, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.91 (Adapted Stein & Brown method) Melting Pt (deg C): 206.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-010 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 3135 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4331.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.964E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -11.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9089 Biowin2 (Non-Linear Model) : 0.9605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5900 (weeks-months) Biowin4 (Primary Survey Model) : 3.6712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2688 Biowin6 (MITI Non-Linear Model): 0.1643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2629 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): 7.39E-006 Pa (5.54E-008 mm Hg) Log Koa (Koawin est ): 12.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.406 Octanol/air (Koa) model: 0.439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.0444 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.258 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 734.9 Log Koc: 2.866 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 = 0.251 (BCF = 1.783) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 2.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.626E+009 hours (1.511E+008 days) Half-Life from Model Lake : 3.956E+010 hours (1.648E+009 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 6.7e-005 2.52 1000 Water 37.4 900 1000 Soil 62.5 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.11e+003 hr
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