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Ethyl 5-[(4-fluorobenzyl)sulfamoyl]-1H-pyrazole-3-carboxylate
CCOC(=O)c1cc([nH]n1)S(=O)(=O)NCc2ccc(cc2)F
InChI=1S/C13H14FN3O4S/c1-2-21-13(18)11-7-12(17-16-11)22(19,20)15-8-9-3-5-10(14)6-4-9/h3-7,15H,2,8H2,1H3,(H,16,17)
TTYHFXMCVZZOPP-UHFFFAOYSA-N
CSID:13158284, http://www.chemspider.com/Chemical-Structure.13158284.html (accessed 21:55, Aug 7, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.39 (Adapted Stein & Brown method) Melting Pt (deg C): 204.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-010 (Modified Grain method) Subcooled liquid VP: 7.63E-008 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): 907 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2299.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.587E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -10.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0441 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2091 (months ) Biowin4 (Primary Survey Model) : 3.6179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1347 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4699 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): 1.02E-005 Pa (7.63E-008 mm Hg) Log Koa (Koawin est ): 11.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.295 Octanol/air (Koa) model: 0.162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.0630 E-12 cm3/molecule-sec Half-Life = 0.710 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 734.1 Log Koc: 2.866 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.175 (BCF = 1.496) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 5.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.069E+009 hours (8.62E+007 days) Half-Life from Model Lake : 2.257E+010 hours (9.404E+008 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 8.77e-005 17 1000 Water 41.3 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.33e+003 hr
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