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2-Phenyl-1-[2-(1-pyrrolidinyl)ethyl]-1H-imidazo[1,2-a]benzimidazole
c1ccc(cc1)c2cn3c4ccccc4nc3n2CCN5CCCC5
InChI=1S/C21H22N4/c1-2-8-17(9-3-1)20-16-25-19-11-5-4-10-18(19)22-21(25)24(20)15-14-23-12-6-7-13-23/h1-5,8-11,16H,6-7,12-15H2
FCCVNGXAMLHBOT-UHFFFAOYSA-N
CSID:605165, http://www.chemspider.com/Chemical-Structure.605165.html (accessed 02:36, Jul 4, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.70 (Adapted Stein & Brown method) Melting Pt (deg C): 230.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 3.01E-009 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): 0.6296 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1306 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 : 9.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.294E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -10.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5135 Biowin2 (Non-Linear Model) : 0.1098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2384 (months ) Biowin4 (Primary Survey Model) : 3.0893 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0928 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4030 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): 4.01E-007 Pa (3.01E-009 mm Hg) Log Koa (Koawin est ): 15.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48 Octanol/air (Koa) model: 305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7337 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.195E+004 Log Koc: 4.914 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 = 2.920 (BCF = 831) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 9.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.079E+009 hours (4.495E+007 days) Half-Life from Model Lake : 1.177E+010 hours (4.904E+008 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.0018 2.34 1000 Water 7.29 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.15e+003 hr
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