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1-(Cyclohexylamino)-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CCc1c(c(c2nc3ccccc3n2c1NC4CCCCC4)C#N)C
InChI=1S/C21H24N4/c1-3-16-14(2)17(13-22)21-24-18-11-7-8-12-19(18)25(21)20(16)23-15-9-5-4-6-10-15/h7-8,11-12,15,23H,3-6,9-10H2,1-2H3
WLYGXKYDBOJKSF-UHFFFAOYSA-N
CSID:649925, http://www.chemspider.com/Chemical-Structure.649925.html (accessed 07:47, Jun 8, 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): 536.18 (Adapted Stein & Brown method) Melting Pt (deg C): 229.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-011 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 0.0002549 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.587E-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: -11.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7719 Biowin2 (Non-Linear Model) : 0.8984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0975 (months ) Biowin4 (Primary Survey Model) : 3.0575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2328 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9572 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): 4.4E-007 Pa (3.3E-009 mm Hg) Log Koa (Koawin est ): 18.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82 Octanol/air (Koa) model: 1.79E+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 = 56.8459 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.258 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 : 4.195E+004 Log Koc: 4.623 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 = 4.588 (BCF = 3.876e+004) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 4.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.197E+010 hours (9.152E+008 days) Half-Life from Model Lake : 2.396E+011 hours (9.984E+009 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 4.41e-005 4.52 1000 Water 1.25 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.15e+003 hr
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