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3-Propyl-1-(4-pyridinylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)Nc4ccncc4
InChI=1S/C20H17N5/c1-2-5-14-12-19(23-15-8-10-22-11-9-15)25-18-7-4-3-6-17(18)24-20(25)16(14)13-21/h3-4,6-12H,2,5H2,1H3,(H,22,23)
SJISEAXGGIVPQY-UHFFFAOYSA-N
CSID:810876, http://www.chemspider.com/Chemical-Structure.810876.html (accessed 00:06, Jul 6, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.99 (Adapted Stein & Brown method) Melting Pt (deg C): 236.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-012 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.01031 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4655 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5650 Biowin2 (Non-Linear Model) : 0.5089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9693 (months ) Biowin4 (Primary Survey Model) : 3.1145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3133 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1651 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): 1.83E-007 Pa (1.37E-009 mm Hg) Log Koa (Koawin est ): 20.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.4 Octanol/air (Koa) model: 1.18E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2900 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.455 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 : 5.084E+004 Log Koc: 4.706 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 = 3.393 (BCF = 2471) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.994E+013 hours (4.164E+012 days) Half-Life from Model Lake : 1.09E+015 hours (4.543E+013 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 3.7e-008 4.91 1000 Water 4.81 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 28.9 1.3e+004 0 Persistence Time: 3.97e+003 hr
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