5-Amino-1-[(4'-methoxy-4-biphenylyl)sulfonyl]-1H-pyrazol-3-yl 2-thiophenecarboxylate
COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)n3c(cc(n3)OC(=O)c4cccs4)N
InChI=1S/C21H17N3O5S2/c1-28-16-8-4-14(5-9-16)15-6-10-17(11-7-15)31(26,27)24-19(22)13-20(23-24)29-21(25)18-3-2-12-30-18/h2-13H,22H2,1H3
BGXQQMZRPATOMY-UHFFFAOYSA-N
CSID:10009031, http://www.chemspider.com/Chemical-Structure.10009031.html (accessed 20:08, Apr 19, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.10 (Adapted Stein & Brown method) Melting Pt (deg C): 278.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-015 (Modified Grain method) Subcooled liquid VP: 6.15E-012 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): 2.685 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.181E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -16.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6030 Biowin2 (Non-Linear Model) : 0.7234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1397 (months ) Biowin4 (Primary Survey Model) : 3.3883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1627 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3166 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): 8.2E-010 Pa (6.15E-012 mm Hg) Log Koa (Koawin est ): 19.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+003 Octanol/air (Koa) model: 4.07E+006 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 = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 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 : 8729 Log Koc: 3.941 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.743 (BCF = 55.32) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.732E+014 hours (2.388E+013 days) Half-Life from Model Lake : 6.253E+015 hours (2.605E+014 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 3.1e-006 1.28 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
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