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5-(Diacetylamino)-1-[(4-methoxyphenyl)sulfonyl]-1H-pyrazol-3-yl acetate
CC(=O)N(c1cc(nn1S(=O)(=O)c2ccc(cc2)OC)OC(=O)C)C(=O)C
InChI=1S/C16H17N3O7S/c1-10(20)18(11(2)21)16-9-15(26-12(3)22)17-19(16)27(23,24)14-7-5-13(25-4)6-8-14/h5-9H,1-4H3
DPTJVRNGHTYUQA-UHFFFAOYSA-N
CSID:10009030, http://www.chemspider.com/Chemical-Structure.10009030.html (accessed 00:58, 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) = -1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.95 (Adapted Stein & Brown method) Melting Pt (deg C): 250.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-013 (Modified Grain method) Subcooled liquid VP: 2.31E-010 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): 1546 log Kow used: -1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1454.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.749E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.15 (KowWin est) Log Kaw used: -14.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8654 Biowin2 (Non-Linear Model) : 0.9764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4075 (weeks-months) Biowin4 (Primary Survey Model) : 3.5834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1176 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3905 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): 3.08E-008 Pa (2.31E-010 mm Hg) Log Koa (Koawin est ): 13.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97.4 Octanol/air (Koa) model: 10.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.0758 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 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 : 12.36 Log Koc: 1.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.15 (estimated) Volatilization from Water: Henry LC: 4.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.833E+013 hours (1.18E+012 days) Half-Life from Model Lake : 3.09E+014 hours (1.288E+013 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 3.74e-006 1.28 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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