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3-Methyl-2-(2-methyl-2-propen-1-yl)-1-(1-piperidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1c(c(n2c3ccccc3nc2c1C#N)N4CCCCC4)CC(=C)C
InChI=1S/C22H24N4/c1-15(2)13-17-16(3)18(14-23)21-24-19-9-5-6-10-20(19)26(21)22(17)25-11-7-4-8-12-25/h5-6,9-10H,1,4,7-8,11-13H2,2-3H3
KILGTLYTTPXMDA-UHFFFAOYSA-N
CSID:814930, http://www.chemspider.com/Chemical-Structure.814930.html (accessed 10:39, Jul 10, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.98 (Adapted Stein & Brown method) Melting Pt (deg C): 230.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-011 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 0.0002201 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.521E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -10.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7946 Biowin2 (Non-Linear Model) : 0.8446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9511 (months ) Biowin4 (Primary Survey Model) : 2.8605 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1958 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9407 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): 3.72E-007 Pa (2.79E-009 mm Hg) Log Koa (Koawin est ): 17.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06 Octanol/air (Koa) model: 9.68E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5964 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.48E+005 Log Koc: 5.394 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 = 4.602 (BCF = 3.997e+004) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 8.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.24E+009 hours (5.169E+007 days) Half-Life from Model Lake : 1.353E+010 hours (5.638E+008 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.000898 1.99 1000 Water 1.26 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 6.06e+003 hr
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