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1-Cyclohexyl-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile
Cc1c2c(n3c4ccccc4nc3c1C#N)N(CC2)C5CCCCC5
InChI=1S/C21H22N4/c1-14-16-11-12-24(15-7-3-2-4-8-15)21(16)25-19-10-6-5-9-18(19)23-20(25)17(14)13-22/h5-6,9-10,15H,2-4,7-8,11-12H2,1H3
AUGTXJREFUZFOJ-UHFFFAOYSA-N
CSID:11131129, http://www.chemspider.com/Chemical-Structure.11131129.html (accessed 03:51, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.79 (Adapted Stein & Brown method) Melting Pt (deg C): 227.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-011 (Modified Grain method) Subcooled liquid VP: 4.02E-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): 16.6 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.993E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -9.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6920 Biowin2 (Non-Linear Model) : 0.6765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1318 (months ) Biowin4 (Primary Survey Model) : 3.0178 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1003 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5007 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): 5.36E-007 Pa (4.02E-009 mm Hg) Log Koa (Koawin est ): 13.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.5156 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 246.402008 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 6.697 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.017E+004 Log Koc: 4.007 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 = 2.395 (BCF = 248.2) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 5.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.967E+008 hours (8.197E+006 days) Half-Life from Model Lake : 2.146E+009 hours (8.942E+007 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.00219 0.104 1000 Water 12.1 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 3.81 1.3e+004 0 Persistence Time: 1.88e+003 hr
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