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2-Methyl-N-phenyl-4-(3-pyridinyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CC1=C(C(n2c3ccccc3nc2N1)c4cccnc4)C(=O)Nc5ccccc5
InChI=1S/C23H19N5O/c1-15-20(22(29)26-17-9-3-2-4-10-17)21(16-8-7-13-24-14-16)28-19-12-6-5-11-18(19)27-23(28)25-15/h2-14,21H,1H3,(H,25,27)(H,26,29)
KRKXRXZHOBSBJL-UHFFFAOYSA-N
CSID:12264279, http://www.chemspider.com/Chemical-Structure.12264279.html (accessed 19:28, Jul 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.14 (Adapted Stein & Brown method) Melting Pt (deg C): 285.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-015 (Modified Grain method) Subcooled liquid VP: 2.62E-012 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): 89.65 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.926E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -17.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5159 Biowin2 (Non-Linear Model) : 0.1881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9749 (months ) Biowin4 (Primary Survey Model) : 3.3806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3897 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4374 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): 3.49E-010 Pa (2.62E-012 mm Hg) Log Koa (Koawin est ): 21.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59E+003 Octanol/air (Koa) model: 3.51E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.7118 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.659 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.215E+005 Log Koc: 5.507 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 = 1.958 (BCF = 90.79) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.83E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.367E+016 hours (9.864E+014 days) Half-Life from Model Lake : 2.583E+017 hours (1.076E+016 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 1.64e-007 0.76 1000 Water 9.29 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.82e+003 hr
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