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Isopropyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CC1=C(C(n2c3ccccc3nc2N1)c4cccc(c4)[N+](=O)[O-])C(=O)OC(C)C
InChI=1S/C21H20N4O4/c1-12(2)29-20(26)18-13(3)22-21-23-16-9-4-5-10-17(16)24(21)19(18)14-7-6-8-15(11-14)25(27)28/h4-12,19H,1-3H3,(H,22,23)
IAYPOMUPNRZXBZ-UHFFFAOYSA-N
CSID:3277097, http://www.chemspider.com/Chemical-Structure.3277097.html (accessed 22:42, May 2, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.98 (Adapted Stein & Brown method) Melting Pt (deg C): 249.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.43E-013 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 0.1514 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.216E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -12.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1961 Biowin2 (Non-Linear Model) : 0.0522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1676 (months ) Biowin4 (Primary Survey Model) : 3.2938 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4503 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6189 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): 3.47E-008 Pa (2.6E-010 mm Hg) Log Koa (Koawin est ): 17.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 86.5 Octanol/air (Koa) model: 3.6E+004 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 = 229.0188 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 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 : 4.548E+004 Log Koc: 4.658 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.873 (BCF = 746.5) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 7.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.591E+011 hours (6.629E+009 days) Half-Life from Model Lake : 1.736E+012 hours (7.232E+010 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.000178 0.72 1000 Water 7.38 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 10.1 1.3e+004 0 Persistence Time: 3.15e+003 hr
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