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1-[4-(Diphenylmethyl)-1-piperazinyl]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)N4CCN(CC4)C(c5ccccc5)c6ccccc6
InChI=1S/C32H31N5/c1-2-11-26-22-30(37-29-17-10-9-16-28(29)34-32(37)27(26)23-33)35-18-20-36(21-19-35)31(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-10,12-17,22,31H,2,11,18-21H2,1H3
LQFOFYAJMVIZLL-UHFFFAOYSA-N
CSID:3574426, http://www.chemspider.com/Chemical-Structure.3574426.html (accessed 11:34, Apr 23, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.69 (Adapted Stein & Brown method) Melting Pt (deg C): 303.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-016 (Modified Grain method) Subcooled liquid VP: 2.32E-013 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): 8.974e-005 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00059022 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 : 1.25E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.267E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -16.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7237 Biowin2 (Non-Linear Model) : 0.6192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5032 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4471 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6441 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9310 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): 3.09E-011 Pa (2.32E-013 mm Hg) Log Koa (Koawin est ): 24.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+004 Octanol/air (Koa) model: 2.77E+011 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 = 160.5100 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 Hrs 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 : 1.083E+008 Log Koc: 8.035 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 = 3.769 (BCF = 5876) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 1.25E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+015 hours (4.301E+013 days) Half-Life from Model Lake : 1.126E+016 hours (4.692E+014 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 1.01e-005 1.6 1000 Water 0.599 4.32e+003 1000 Soil 52.7 8.64e+003 1000 Sediment 46.7 3.89e+004 0 Persistence Time: 1.49e+004 hr
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