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2-Methyl-N-phenyl-4-(2-thienyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CC1=C(C(n2c3ccccc3nc2N1)c4cccs4)C(=O)Nc5ccccc5
InChI=1S/C22H18N4OS/c1-14-19(21(27)24-15-8-3-2-4-9-15)20(18-12-7-13-28-18)26-17-11-6-5-10-16(17)25-22(26)23-14/h2-13,20H,1H3,(H,23,25)(H,24,27)
XGNHNRNPFGOFEE-UHFFFAOYSA-N
CSID:2253157, http://www.chemspider.com/Chemical-Structure.2253157.html (accessed 06:23, Jun 17, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.42 (Adapted Stein & Brown method) Melting Pt (deg C): 285.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-015 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 0.5756 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.977E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -15.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6680 Biowin2 (Non-Linear Model) : 0.5260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1780 (months ) Biowin4 (Primary Survey Model) : 3.3921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3794 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9831 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): 3.43E-010 Pa (2.57E-012 mm Hg) Log Koa (Koawin est ): 19.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+003 Octanol/air (Koa) model: 8.61E+006 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 = 290.4435 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.515 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 : 1.743E+005 Log Koc: 5.241 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 = 2.735 (BCF = 542.9) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.726E+013 hours (2.386E+012 days) Half-Life from Model Lake : 6.247E+014 hours (2.603E+013 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 6.34e-005 0.714 1000 Water 7.78 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 6.99 1.3e+004 0 Persistence Time: 3.07e+003 hr
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