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1-(2,6-Dimethyl-4-morpholinyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1cc(n2c3ccccc3nc2c1C#N)N4CC(OC(C4)C)C
InChI=1S/C19H20N4O/c1-12-8-18(22-10-13(2)24-14(3)11-22)23-17-7-5-4-6-16(17)21-19(23)15(12)9-20/h4-8,13-14H,10-11H2,1-3H3
CDVZJOQCXTYANO-UHFFFAOYSA-N
CSID:2149571, http://www.chemspider.com/Chemical-Structure.2149571.html (accessed 00:47, Apr 24, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.22 (Adapted Stein & Brown method) Melting Pt (deg C): 220.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-011 (Modified Grain method) Subcooled liquid VP: 1.06E-008 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): 0.08371 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.402E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -12.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4041 Biowin2 (Non-Linear Model) : 0.1222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0704 (months ) Biowin4 (Primary Survey Model) : 2.9540 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1050 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6652 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): 1.41E-006 Pa (1.06E-008 mm Hg) Log Koa (Koawin est ): 17.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12 Octanol/air (Koa) model: 2.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.5853 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.744 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3807 Log Koc: 3.581 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 = 2.610 (BCF = 407.7) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 4.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.319E+011 hours (9.661E+009 days) Half-Life from Model Lake : 2.529E+012 hours (1.054E+011 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 2.5e-006 3.49 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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