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6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methyl-1-piperazinecarboxylate 4-oxide
C[N+]1(CCN(CC1)C(=O)OC2C3=C(C(=O)N2c4ccc5ccc(nc5n4)Cl)SCCS3)[O-]
InChI=1S/C20H20ClN5O4S2/c1-26(29)8-6-24(7-9-26)20(28)30-19-16-15(31-10-11-32-16)18(27)25(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3
IKKQUKXEIHSBEI-UHFFFAOYSA-N
CSID:2339978, http://www.chemspider.com/Chemical-Structure.2339978.html (accessed 23:05, Apr 25, 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) = -0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 831.70 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-025 (Modified Grain method) Subcooled liquid VP: 4.48E-021 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): 215.1 log Kow used: -0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.646E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.88 (KowWin est) Log Kaw used: -28.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6192 Biowin2 (Non-Linear Model) : 0.0883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7978 (months ) Biowin4 (Primary Survey Model) : 3.3673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5163 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7137 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): 5.97E-019 Pa (4.48E-021 mm Hg) Log Koa (Koawin est ): 27.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.02E+012 Octanol/air (Koa) model: 2.09E+015 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 = 186.2312 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 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 : 1.027E+006 Log Koc: 6.011 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.793E-012 L/mol-sec Kb Half-Life at pH 8: 2.243E+009 years Kb Half-Life at pH 7: 2.243E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.88 (estimated) Volatilization from Water: Henry LC: 3.79E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.437E+027 hours (1.432E+026 days) Half-Life from Model Lake : 3.749E+028 hours (1.562E+027 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 2.78e-009 0.818 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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