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N-(1,2-Dimethyl-1H-benzimidazol-5-yl)-1-pyrrolidinecarboxamide
Cc1nc2cc(ccc2n1C)NC(=O)N3CCCC3
InChI=1S/C14H18N4O/c1-10-15-12-9-11(5-6-13(12)17(10)2)16-14(19)18-7-3-4-8-18/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,19)
GLEOFLAUVRZWCC-UHFFFAOYSA-N
CSID:781039, http://www.chemspider.com/Chemical-Structure.781039.html (accessed 13:44, May 21, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.04 (Adapted Stein & Brown method) Melting Pt (deg C): 201.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-009 (Modified Grain method) Subcooled liquid VP: 1.04E-007 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): 130.6 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.670E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -10.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6792 Biowin2 (Non-Linear Model) : 0.4794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5535 (weeks-months) Biowin4 (Primary Survey Model) : 3.4065 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0891 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3816 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): 1.39E-005 Pa (1.04E-007 mm Hg) Log Koa (Koawin est ): 12.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.216 Octanol/air (Koa) model: 1.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.887 Mackay model : 0.945 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.1097 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2249 Log Koc: 3.352 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 = 1.294 (BCF = 19.68) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.777E+008 hours (3.24E+007 days) Half-Life from Model Lake : 8.484E+009 hours (3.535E+008 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.000121 1.23 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.68e+003 hr
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