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3-(2-Ethylhexyl)-5-isopropyl-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl 2-methylpropanoate
CCCCC(CC)Cn1cc(c2c1nc(n3c2nc4c3cccc4)C(C)C)OC(=O)C(C)C
InChI=1S/C27H36N4O2/c1-7-9-12-19(8-2)15-30-16-22(33-27(32)18(5)6)23-25(30)29-24(17(3)4)31-21-14-11-10-13-20(21)28-26(23)31/h10-11,13-14,16-19H,7-9,12,15H2,1-6H3
MURIGPXHCOCMPI-UHFFFAOYSA-N
CSID:4074252, http://www.chemspider.com/Chemical-Structure.4074252.html (accessed 15:03, Apr 24, 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) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.38 (Adapted Stein & Brown method) Melting Pt (deg C): 261.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-013 (Modified Grain method) Subcooled liquid VP: 5.67E-011 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): 2.356e-005 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062818 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.683E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -10.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2140 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7722 (months ) Biowin4 (Primary Survey Model) : 2.9278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0992 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5475 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): 7.56E-009 Pa (5.67E-011 mm Hg) Log Koa (Koawin est ): 18.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 397 Octanol/air (Koa) model: 4.43E+005 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 = 54.6052 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.351 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.487E+005 Log Koc: 5.812 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.724E-001 L/mol-sec Kb Half-Life at pH 8: 16.982 days Kb Half-Life at pH 7: 169.817 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.652 (BCF = 4490) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 9.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+009 hours (5.382E+007 days) Half-Life from Model Lake : 1.409E+010 hours (5.872E+008 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0225 4.7 1000 Water 1.29 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 62.6 1.3e+004 0 Persistence Time: 5.34e+003 hr
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