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11-(4-Methyl-1-piperazinyl)-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile
CN1CCN(CC1)c2c3c(c(c4n2c5ccccc5n4)C#N)CCC3
InChI=1S/C20H21N5/c1-23-9-11-24(12-10-23)20-15-6-4-5-14(15)16(13-21)19-22-17-7-2-3-8-18(17)25(19)20/h2-3,7-8H,4-6,9-12H2,1H3
GHWWPKGEXYATFJ-UHFFFAOYSA-N
CSID:634644, http://www.chemspider.com/Chemical-Structure.634644.html (accessed 19:38, May 21, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.71 (Adapted Stein & Brown method) Melting Pt (deg C): 230.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-011 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 0.6485 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.158 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 : 7.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.170E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -14.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5956 Biowin2 (Non-Linear Model) : 0.4146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7251 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5913 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3513 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6186 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): 3.79E-007 Pa (2.84E-009 mm Hg) Log Koa (Koawin est ): 18.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92 Octanol/air (Koa) model: 1.96E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.6803 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 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 : 6.951E+004 Log Koc: 4.842 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 = 2.658 (BCF = 455.4) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 7.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+013 hours (6.335E+011 days) Half-Life from Model Lake : 1.659E+014 hours (6.911E+012 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 5.44e-008 1.7 1000 Water 3.71 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 4.01 3.89e+004 0 Persistence Time: 8.43e+003 hr
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