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5-Amino-1-(methylsulfonyl)-1H-pyrazol-3-yl 4-chlorobenzoate
CS(=O)(=O)n1c(cc(n1)OC(=O)c2ccc(cc2)Cl)N
InChI=1S/C11H10ClN3O4S/c1-20(17,18)15-9(13)6-10(14-15)19-11(16)7-2-4-8(12)5-3-7/h2-6H,13H2,1H3
NSBSRDVBRXKWQG-UHFFFAOYSA-N
CSID:4277975, http://www.chemspider.com/Chemical-Structure.4277975.html (accessed 14:28, May 21, 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) = 0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.64 (Adapted Stein & Brown method) Melting Pt (deg C): 193.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-009 (Modified Grain method) Subcooled liquid VP: 2.83E-007 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): 8030 log Kow used: 0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6253e+005 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 : 3.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.473E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.11 (KowWin est) Log Kaw used: -12.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3552 Biowin2 (Non-Linear Model) : 0.2112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3001 (weeks-months) Biowin4 (Primary Survey Model) : 3.3475 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0066 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2289 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): 3.77E-005 Pa (2.83E-007 mm Hg) Log Koa (Koawin est ): 12.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0795 Octanol/air (Koa) model: 2.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.864 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.0608 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): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.95 Log Koc: 1.601 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.302E+000 L/mol-sec Kb Half-Life at pH 8: 6.160 days Kb Half-Life at pH 7: 61.600 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.11 (estimated) Volatilization from Water: Henry LC: 3.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.172E+011 hours (1.322E+010 days) Half-Life from Model Lake : 3.46E+012 hours (1.442E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.29e-007 1.28 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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