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1-{2-Phenyl-9-[2-(1-piperidinyl)ethyl]-9H-imidazo[1,2-a]benzimidazol-3-yl}ethanone
CC(=O)c1c(nc2n1c3ccccc3n2CCN4CCCCC4)c5ccccc5
InChI=1S/C24H26N4O/c1-18(29)23-22(19-10-4-2-5-11-19)25-24-27(17-16-26-14-8-3-9-15-26)20-12-6-7-13-21(20)28(23)24/h2,4-7,10-13H,3,8-9,14-17H2,1H3
IOGVSEFMWIWUJA-UHFFFAOYSA-N
CSID:900370, http://www.chemspider.com/Chemical-Structure.900370.html (accessed 15:12, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.74 (Adapted Stein & Brown method) Melting Pt (deg C): 249.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.6E-013 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 0.1683 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.901E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -15.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2879 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8350 (months ) Biowin4 (Primary Survey Model) : 2.6968 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2178 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9739 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): 3.52E-008 Pa (2.64E-010 mm Hg) Log Koa (Koawin est ): 19.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.2 Octanol/air (Koa) model: 2.38E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.1630 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.946 Min 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 : 5.093E+004 Log Koc: 4.707 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 = 2.284 (BCF = 192.4) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 2.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.898E+013 hours (2.041E+012 days) Half-Life from Model Lake : 5.343E+014 hours (2.226E+013 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 5.24e-007 0.998 1000 Water 6.27 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
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