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11-[(3-Ethoxypropyl)amino]-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile
CCOCCCNc1c2c(c(c3n1c4ccccc4n3)C#N)CCC2
InChI=1S/C20H22N4O/c1-2-25-12-6-11-22-19-15-8-5-7-14(15)16(13-21)20-23-17-9-3-4-10-18(17)24(19)20/h3-4,9-10,22H,2,5-8,11-12H2,1H3
KQMWRLUPFZJGPG-UHFFFAOYSA-N
CSID:2149237, http://www.chemspider.com/Chemical-Structure.2149237.html (accessed 22:45, May 9, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.80 (Adapted Stein & Brown method) Melting Pt (deg C): 229.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-011 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 0.006672 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.319E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -13.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4236 Biowin2 (Non-Linear Model) : 0.2178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0844 (months ) Biowin4 (Primary Survey Model) : 3.0449 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2281 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4199 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): 4.24E-007 Pa (3.18E-009 mm Hg) Log Koa (Koawin est ): 19.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08 Octanol/air (Koa) model: 5.74E+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 = 50.9267 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.520 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 : 1.296E+004 Log Koc: 4.113 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 = 3.525 (BCF = 3353) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 3.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.315E+012 hours (1.381E+011 days) Half-Life from Model Lake : 3.616E+013 hours (1.507E+012 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 4.39e-007 5.04 1000 Water 4.09 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.4 1.3e+004 0 Persistence Time: 4.28e+003 hr
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