1-{4-[2-(3-Methoxyphenoxy)ethyl]-1-piperazinyl}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1cc(n2c3ccccc3nc2c1C#N)N4CCN(CC4)CCOc5cccc(c5)OC
InChI=1S/C26H27N5O2/c1-19-16-25(31-24-9-4-3-8-23(24)28-26(31)22(19)18-27)30-12-10-29(11-13-30)14-15-33-21-7-5-6-20(17-21)32-2/h3-9,16-17H,10-15H2,1-2H3
JJOHWOJMNCOHBH-UHFFFAOYSA-N
CSID:1259641, http://www.chemspider.com/Chemical-Structure.1259641.html (accessed 11:33, Apr 19, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.64 (Adapted Stein & Brown method) Melting Pt (deg C): 278.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-015 (Modified Grain method) Subcooled liquid VP: 5.95E-012 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): 0.02382 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22287 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 : 3.69E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.290E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -17.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7523 Biowin2 (Non-Linear Model) : 0.8819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4404 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6552 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0154 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6959 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-010 Pa (5.95E-012 mm Hg) Log Koa (Koawin est ): 23.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78E+003 Octanol/air (Koa) model: 2.89E+010 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 = 369.7462 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.828 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 : 4.251E+005 Log Koc: 5.628 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 = 3.342 (BCF = 2196) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 3.69E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.334E+016 hours (1.389E+015 days) Half-Life from Model Lake : 3.637E+017 hours (1.515E+016 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 1.46e-008 0.694 1000 Water 2.45 4.32e+003 1000 Soil 77.2 8.64e+003 1000 Sediment 20.4 3.89e+004 0 Persistence Time: 1.02e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight