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3-Methyl-2-(3-methylbutyl)-1-(1-pyrrolidinyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1c(c(n2c3ccccc3nc2c1C#N)N4CCCC4)CCC(C)C
InChI=1S/C22H26N4/c1-15(2)10-11-17-16(3)18(14-23)21-24-19-8-4-5-9-20(19)26(21)22(17)25-12-6-7-13-25/h4-5,8-9,15H,6-7,10-13H2,1-3H3
IBTXLFHYEDAFQA-UHFFFAOYSA-N
CSID:612900, http://www.chemspider.com/Chemical-Structure.612900.html (accessed 10:02, 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.96 (Adapted Stein & Brown method) Melting Pt (deg C): 228.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 0.0002112 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.922E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -10.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7937 Biowin2 (Non-Linear Model) : 0.8408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9466 (months ) Biowin4 (Primary Survey Model) : 2.8576 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2347 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8931 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): 4.72E-007 Pa (3.54E-009 mm Hg) Log Koa (Koawin est ): 17.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36 Octanol/air (Koa) model: 8.71E+004 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 = 60.2861 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.129 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 : 2.48E+005 Log Koc: 5.394 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 = 4.593 (BCF = 3.914e+004) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 9.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.094E+009 hours (4.559E+007 days) Half-Life from Model Lake : 1.194E+010 hours (4.974E+008 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.000821 4.26 1000 Water 1.25 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 6.11e+003 hr
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