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Ethyl 4-isopropyl-2-oxo-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole-3-carboxylate
CCOC(=O)C1C(N2c3ccccc3NC2=NC1=O)C(C)C
InChI=1S/C16H19N3O3/c1-4-22-15(21)12-13(9(2)3)19-11-8-6-5-7-10(11)17-16(19)18-14(12)20/h5-9,12-13H,4H2,1-3H3,(H,17,18,20)
TZDSMCMOIBRKKW-UHFFFAOYSA-N
CSID:4462199, http://www.chemspider.com/Chemical-Structure.4462199.html (accessed 21:50, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.01 (Adapted Stein & Brown method) Melting Pt (deg C): 217.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-008 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): 2185 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 357.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -12.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5445 Biowin2 (Non-Linear Model) : 0.7114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5385 (weeks-months) Biowin4 (Primary Survey Model) : 3.5335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0594 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0487 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 13.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 6.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.4847 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.420 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5884 Log Koc: 3.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.87 (estimated) Volatilization from Water: Henry LC: 7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.452E+011 hours (6.05E+009 days) Half-Life from Model Lake : 1.584E+012 hours (6.6E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.2e-006 0.881 1000 Water 42 900 1000 Soil 58 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.04e+003 hr
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