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4-(4-Acetamidophenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CC1=C(C(n2c3ccccc3nc2N1)c4ccc(cc4)NC(=O)C)C(=O)Nc5ccccc5
InChI=1S/C26H23N5O2/c1-16-23(25(33)29-19-8-4-3-5-9-19)24(18-12-14-20(15-13-18)28-17(2)32)31-22-11-7-6-10-21(22)30-26(31)27-16/h3-15,24H,1-2H3,(H,27,30)(H,28,32)(H,29,33)
PUXSCKGHYPDZGP-UHFFFAOYSA-N
CSID:2909726, http://www.chemspider.com/Chemical-Structure.2909726.html (accessed 13:01, May 4, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 769.14 (Adapted Stein & Brown method) Melting Pt (deg C): 338.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-019 (Modified Grain method) Subcooled liquid VP: 2.27E-015 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): 1.127 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.192E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -17.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8539 Biowin2 (Non-Linear Model) : 0.8880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0110 (months ) Biowin4 (Primary Survey Model) : 3.5239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3960 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7260 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): 3.03E-013 Pa (2.27E-015 mm Hg) Log Koa (Koawin est ): 21.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91E+006 Octanol/air (Koa) model: 5.04E+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 = 282.8777 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.224 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2.185E+005 Log Koc: 5.339 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 = 2.185 (BCF = 153.2) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 6.7E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.828E+016 hours (7.616E+014 days) Half-Life from Model Lake : 1.994E+017 hours (8.308E+015 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000357 0.626 1000 Water 8.91 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.44 1.3e+004 0 Persistence Time: 2.83e+003 hr
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