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1-(4-Ethyl-1-piperazinyl)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCN1CCN(CC1)c2cc(c(c3n2c4ccccc4n3)C#N)C(C)C
InChI=1S/C21H25N5/c1-4-24-9-11-25(12-10-24)20-13-16(15(2)3)17(14-22)21-23-18-7-5-6-8-19(18)26(20)21/h5-8,13,15H,4,9-12H2,1-3H3
KDHIGSLIYMMNDT-UHFFFAOYSA-N
CSID:818829, http://www.chemspider.com/Chemical-Structure.818829.html (accessed 06:36, May 11, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.99 (Adapted Stein & Brown method) Melting Pt (deg C): 230.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-011 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.2046 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.112E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -13.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5333 Biowin2 (Non-Linear Model) : 0.2405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7645 (months ) Biowin4 (Primary Survey Model) : 2.6367 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2587 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5649 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): 3.95E-007 Pa (2.96E-009 mm Hg) Log Koa (Koawin est ): 18.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6 Octanol/air (Koa) model: 1.64E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.2433 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.079E+005 Log Koc: 5.033 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 = 3.023 (BCF = 1055) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 2.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.297E+012 hours (1.79E+011 days) Half-Life from Model Lake : 4.687E+013 hours (1.953E+012 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 4.75e-007 1.82 1000 Water 6.74 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 3.33e+003 hr
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