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3-Methyl-1-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}pyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1cc(n2c3ccccc3nc2c1C#N)NCCCN4CCCC4=O
InChI=1S/C20H21N5O/c1-14-12-18(22-9-5-11-24-10-4-8-19(24)26)25-17-7-3-2-6-16(17)23-20(25)15(14)13-21/h2-3,6-7,12,22H,4-5,8-11H2,1H3
QSICINKIRBXSLF-UHFFFAOYSA-N
CSID:3878532, http://www.chemspider.com/Chemical-Structure.3878532.html (accessed 20:17, Apr 26, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.42 (Adapted Stein & Brown method) Melting Pt (deg C): 258.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-013 (Modified Grain method) Subcooled liquid VP: 8.11E-011 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): 0.1272 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.194E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -18.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9202 Biowin2 (Non-Linear Model) : 0.9834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0850 (months ) Biowin4 (Primary Survey Model) : 3.3098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0091 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1406 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): 1.08E-008 Pa (8.11E-011 mm Hg) Log Koa (Koawin est ): 22.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 277 Octanol/air (Koa) model: 3.46E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5885 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.145E+004 Log Koc: 4.498 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 = 2.301 (BCF = 199.9) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 1.38E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.908E+016 hours (3.295E+015 days) Half-Life from Model Lake : 8.627E+017 hours (3.595E+016 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 1.25e-009 5.07 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.91e+003 hr
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