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Ethyl 4-(4-isopropylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CCCC1=C(C(n2c3ccccc3nc2N1)c4ccc(cc4)C(C)C)C(=O)OCC
InChI=1S/C25H29N3O2/c1-5-9-20-22(24(29)30-6-2)23(18-14-12-17(13-15-18)16(3)4)28-21-11-8-7-10-19(21)26-25(28)27-20/h7-8,10-16,23H,5-6,9H2,1-4H3,(H,26,27)
NCYOKWUKAHDOMQ-UHFFFAOYSA-N
CSID:4075332, http://www.chemspider.com/Chemical-Structure.4075332.html (accessed 05:05, Apr 27, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.71 (Adapted Stein & Brown method) Melting Pt (deg C): 245.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-012 (Modified Grain method) Subcooled liquid VP: 4.52E-010 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): 0.00417 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048939 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.356E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -9.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.550 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5505 Biowin2 (Non-Linear Model) : 0.5070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2378 (months ) Biowin4 (Primary Survey Model) : 3.3176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1062 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3219 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): 6.03E-008 Pa (4.52E-010 mm Hg) Log Koa (Koawin est ): 16.550 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.8 Octanol/air (Koa) model: 8.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.0079 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs 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 : 5.523E+005 Log Koc: 5.742 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.569 (BCF = 3.709e+004) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 4.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.466E+008 hours (1.027E+007 days) Half-Life from Model Lake : 2.69E+009 hours (1.121E+008 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.00595 0.704 1000 Water 1.6 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 65 1.3e+004 0 Persistence Time: 4.74e+003 hr
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