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3-Methyl-1-(4-methyl-1-piperidinyl)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCCCCc1c(c(c2nc3ccccc3n2c1N4CCC(CC4)C)C#N)C
InChI=1S/C24H30N4/c1-4-5-6-9-19-18(3)20(16-25)23-26-21-10-7-8-11-22(21)28(23)24(19)27-14-12-17(2)13-15-27/h7-8,10-11,17H,4-6,9,12-15H2,1-3H3
BBZUKOQYVFLMES-UHFFFAOYSA-N
CSID:4277781, http://www.chemspider.com/Chemical-Structure.4277781.html (accessed 07:57, Apr 30, 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) = 8.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.86 (Adapted Stein & Brown method) Melting Pt (deg C): 241.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-012 (Modified Grain method) Subcooled liquid VP: 6.79E-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): 2.068e-005 log Kow used: 8.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.244E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.14 (KowWin est) Log Kaw used: -10.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8888 Biowin2 (Non-Linear Model) : 0.9573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1830 (months ) Biowin4 (Primary Survey Model) : 3.0862 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1562 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9536 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): 9.05E-008 Pa (6.79E-010 mm Hg) Log Koa (Koawin est ): 18.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.1 Octanol/air (Koa) model: 4.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.1067 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.780 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.838E+005 Log Koc: 5.946 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 = 3.247 (BCF = 1766) log Kow used: 8.14 (estimated) Volatilization from Water: Henry LC: 1.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.438E+008 hours (2.682E+007 days) Half-Life from Model Lake : 7.023E+009 hours (2.926E+008 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00637 3.56 1000 Water 1.2 1.44e+003 1000 Soil 39.9 2.88e+003 1000 Sediment 58.9 1.3e+004 0 Persistence Time: 5.88e+003 hr
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