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Ethyl [(3,5-dinitro-2-pyridinyl)sulfanyl]acetate
CCOC(=O)CSc1c(cc(cn1)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C9H9N3O6S/c1-2-18-8(13)5-19-9-7(12(16)17)3-6(4-10-9)11(14)15/h3-4H,2,5H2,1H3
SUOAXGSNCZHZAY-UHFFFAOYSA-N
CSID:20202394, http://www.chemspider.com/Chemical-Structure.20202394.html (accessed 01:08, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.14 (Adapted Stein & Brown method) Melting Pt (deg C): 163.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-007 (Modified Grain method) Subcooled liquid VP: 4.98E-006 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): 294.3 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.414E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -10.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0203 Biowin2 (Non-Linear Model) : 0.0254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1512 (months ) Biowin4 (Primary Survey Model) : 3.4268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0917 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0024 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): 0.000664 Pa (4.98E-006 mm Hg) Log Koa (Koawin est ): 12.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00452 Octanol/air (Koa) model: 0.518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.14 Mackay model : 0.265 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9218 E-12 cm3/molecule-sec Half-Life = 2.727 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 646.9 Log Koc: 2.811 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.476 (BCF = 2.992) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 3.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.525E+009 hours (1.052E+008 days) Half-Life from Model Lake : 2.754E+010 hours (1.148E+009 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.27e-006 65.4 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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