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2-Allyl-1-(cyclopentylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1c(c(n2c3ccccc3nc2c1C#N)NC4CCCC4)CC=C
InChI=1S/C21H22N4/c1-3-8-16-14(2)17(13-22)21-24-18-11-6-7-12-19(18)25(21)20(16)23-15-9-4-5-10-15/h3,6-7,11-12,15,23H,1,4-5,8-10H2,2H3
QSZYBKPFUJHWJJ-UHFFFAOYSA-N
CSID:825642, http://www.chemspider.com/Chemical-Structure.825642.html (accessed 03:59, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.25 (Adapted Stein & Brown method) Melting Pt (deg C): 228.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-011 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 0.0003426 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.046E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -11.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7728 Biowin2 (Non-Linear Model) : 0.9009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1019 (months ) Biowin4 (Primary Survey Model) : 3.0604 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2284 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9782 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): 4.92E-007 Pa (3.69E-009 mm Hg) Log Koa (Koawin est ): 18.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1 Octanol/air (Koa) model: 1.78E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7043 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.841 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 4.195E+004 Log Koc: 4.623 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 = 4.775 (BCF = 5.959e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 3.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.94E+010 hours (1.225E+009 days) Half-Life from Model Lake : 3.207E+011 hours (1.336E+010 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 2.94e-005 3.17 1000 Water 1.28 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 6.12e+003 hr
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