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4-Cyano-3-isopropyl-1-(4-morpholinyl)-5H-pyrido[1,2-a][3,1]benzimidazol-10-ium
CC(C)c1cc([n+]2c3ccccc3[nH]c2c1C#N)N4CCOCC4
InChI=1S/C19H20N4O/c1-13(2)14-11-18(22-7-9-24-10-8-22)23-17-6-4-3-5-16(17)21-19(23)15(14)12-20/h3-6,11,13H,7-10H2,1-2H3/p+1
YKIRKGNHNGOYHU-UHFFFAOYSA-O
CSID:3933917, http://www.chemspider.com/Chemical-Structure.3933917.html (accessed 01:59, Jun 1, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.42 (Adapted Stein & Brown method) Melting Pt (deg C): 200.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-009 (Modified Grain method) Subcooled liquid VP: 1.28E-007 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): 0.1042 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1553.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.387E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -14.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1698 Biowin2 (Non-Linear Model) : 0.0200 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9333 (months ) Biowin4 (Primary Survey Model) : 2.8442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3024 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9716 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): 1.71E-005 Pa (1.28E-007 mm Hg) Log Koa (Koawin est ): 18.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.176 Octanol/air (Koa) model: 1.96E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.864 Mackay model : 0.934 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.0936 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.792 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6822 Log Koc: 3.834 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 = 2.519 (BCF = 330.5) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 4.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.262E+013 hours (9.426E+011 days) Half-Life from Model Lake : 2.468E+014 hours (1.028E+013 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 2.16e-009 0.926 1000 Water 8.25 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.82 1.3e+004 0 Persistence Time: 2.97e+003 hr
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