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2-Allyl-3-methyl-1-[(2-phenylethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1c(c(n2c3ccccc3nc2c1C#N)NCCc4ccccc4)CC=C
InChI=1S/C24H22N4/c1-3-9-19-17(2)20(16-25)24-27-21-12-7-8-13-22(21)28(24)23(19)26-15-14-18-10-5-4-6-11-18/h3-8,10-13,26H,1,9,14-15H2,2H3
YYQJHGLIOGZZJF-UHFFFAOYSA-N
CSID:1259725, http://www.chemspider.com/Chemical-Structure.1259725.html (accessed 00:59, May 3, 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) = 7.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.49 (Adapted Stein & Brown method) Melting Pt (deg C): 249.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-013 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 9.087e-005 log Kow used: 7.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.818E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.45 (KowWin est) Log Kaw used: -12.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9384 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9695 (months ) Biowin4 (Primary Survey Model) : 2.9447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3921 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8923 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 20.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 5.98E+007 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 = 65.2956 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.966 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.312E+006 Log Koc: 6.118 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 = 4.199 (BCF = 1.582e+004) log Kow used: 7.45 (estimated) Volatilization from Water: Henry LC: 2.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.96E+011 hours (1.65E+010 days) Half-Life from Model Lake : 4.321E+012 hours (1.8E+011 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 3.69e-005 3.36 1000 Water 1.2 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.4 1.3e+004 0 Persistence Time: 6.2e+003 hr
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