5-Amino-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl 4-methoxy-3-nitrobenzoate
COc1ccc(cc1)S(=O)(=O)n2c(cc(n2)OC(=O)c3ccc(c(c3)[N+](=O)[O-])OC)N
InChI=1S/C18H16N4O8S/c1-28-12-4-6-13(7-5-12)31(26,27)21-16(19)10-17(20-21)30-18(23)11-3-8-15(29-2)14(9-11)22(24)25/h3-10H,19H2,1-2H3
GKTGZKZKQQKISU-UHFFFAOYSA-N
CSID:2657875, http://www.chemspider.com/Chemical-Structure.2657875.html (accessed 09:05, Apr 18, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.48 (Adapted Stein & Brown method) Melting Pt (deg C): 267.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-014 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 33.37 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -18.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4333 Biowin2 (Non-Linear Model) : 0.6904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9277 (months ) Biowin4 (Primary Survey Model) : 3.3672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1664 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0505 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): 3.64E-009 Pa (2.73E-011 mm Hg) Log Koa (Koawin est ): 19.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 824 Octanol/air (Koa) model: 1.52E+007 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 = 201.6592 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 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 : 357.2 Log Koc: 2.553 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.534E+001 L/mol-sec Kb Half-Life at pH 8: 12.554 hours Kb Half-Life at pH 7: 5.231 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.445 (BCF = 2.786) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 1.22E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+017 hours (4.234E+015 days) Half-Life from Model Lake : 1.109E+018 hours (4.619E+016 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 6.75e-009 1.27 1000 Water 34.8 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.49e+003 hr
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