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1-[3-(4-Morpholinyl)propyl]-2-phenyl-1H-imidazo[1,2-a]benzimidazole
c1ccc(cc1)c2cn3c4ccccc4nc3n2CCCN5CCOCC5
InChI=1S/C22H24N4O/c1-2-7-18(8-3-1)21-17-26-20-10-5-4-9-19(20)23-22(26)25(21)12-6-11-24-13-15-27-16-14-24/h1-5,7-10,17H,6,11-16H2
AGVDGCXWYZVQRG-UHFFFAOYSA-N
CSID:947086, http://www.chemspider.com/Chemical-Structure.947086.html (accessed 06:42, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.10 (Adapted Stein & Brown method) Melting Pt (deg C): 243.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-012 (Modified Grain method) Subcooled liquid VP: 5.95E-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): 1.871 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.705 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 : 1.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.547E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -12.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1519 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1634 (months ) Biowin4 (Primary Survey Model) : 3.0363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1313 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6342 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): 7.93E-008 Pa (5.95E-010 mm Hg) Log Koa (Koawin est ): 16.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.8 Octanol/air (Koa) model: 4.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.4816 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.517E+004 Log Koc: 4.181 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 = 2.330 (BCF = 213.9) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.652E+010 hours (4.022E+009 days) Half-Life from Model Lake : 1.053E+012 hours (4.387E+010 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00013 1.51 1000 Water 8.58 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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