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N-[3-(1H-Benzimidazol-2-yl)propyl]-2,2-dimethylpropanamide
CC(C)(C)C(=O)NCCCc1[nH]c2ccccc2n1
InChI=1S/C15H21N3O/c1-15(2,3)14(19)16-10-6-9-13-17-11-7-4-5-8-12(11)18-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,19)(H,17,18)
MLKHHIVCCPHFEW-UHFFFAOYSA-N
CSID:1614004, http://www.chemspider.com/Chemical-Structure.1614004.html (accessed 01:24, Apr 25, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.12 (Adapted Stein & Brown method) Melting Pt (deg C): 217.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 126.9 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 311.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.388E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -10.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7050 Biowin2 (Non-Linear Model) : 0.7050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2849 (weeks-months) Biowin4 (Primary Survey Model) : 3.4570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2120 Biowin6 (MITI Non-Linear Model): 0.0829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7563 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): 1.91E-006 Pa (1.43E-008 mm Hg) Log Koa (Koawin est ): 13.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57 Octanol/air (Koa) model: 4.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.8178 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3091 Log Koc: 3.490 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 = 1.300 (BCF = 19.96) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 5.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.696E+009 hours (7.066E+007 days) Half-Life from Model Lake : 1.85E+010 hours (7.708E+008 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.000402 2.47 1000 Water 15.2 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.15 8.1e+003 0 Persistence Time: 1.68e+003 hr
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