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6-(5-Chloro-2-pyridinyl)-6-oxido-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate
CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)[N+]2(c4ccc(cn4)Cl)[O-]
InChI=1S/C17H17ClN6O4/c1-22-6-8-23(9-7-22)17(26)28-16-14-13(19-4-5-20-14)15(25)24(16,27)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
DBSAMPORSYCNLC-UHFFFAOYSA-N
CSID:4933440, http://www.chemspider.com/Chemical-Structure.4933440.html (accessed 23:01, Apr 26, 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) = -3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.64 (Adapted Stein & Brown method) Melting Pt (deg C): 293.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-019 (Modified Grain method) Subcooled liquid VP: 6.65E-016 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): 1.314e+005 log Kow used: -3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4801 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 : 1.28E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.763E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.49 (KowWin est) Log Kaw used: -28.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0916 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5801 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9838 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5494 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4414 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): 8.87E-014 Pa (6.65E-016 mm Hg) Log Koa (Koawin est ): 24.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E+007 Octanol/air (Koa) model: 1.52E+012 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 = 164.5433 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 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 : 1097 Log Koc: 3.040 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.381E-015 L/mol-sec Kb Half-Life at pH 8: 4.081E+012 years Kb Half-Life at pH 7: 4.081E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.49 (estimated) Volatilization from Water: Henry LC: 1.28E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.214E+026 hours (3.839E+025 days) Half-Life from Model Lake : 1.005E+028 hours (4.188E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.37e-014 1.56 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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