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N-(2-Chlorobenzyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
Cc1c(cn(n1)C)S(=O)(=O)NCc2ccccc2Cl
InChI=1S/C12H14ClN3O2S/c1-9-12(8-16(2)15-9)19(17,18)14-7-10-5-3-4-6-11(10)13/h3-6,8,14H,7H2,1-2H3
JLXTXFXMLAFIQY-UHFFFAOYSA-N
CSID:1243507, http://www.chemspider.com/Chemical-Structure.1243507.html (accessed 05:54, Jun 1, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.18 (Adapted Stein & Brown method) Melting Pt (deg C): 177.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-008 (Modified Grain method) Subcooled liquid VP: 2.13E-006 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): 121.5 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 161.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.818E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -7.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4771 Biowin2 (Non-Linear Model) : 0.0638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2553 (weeks-months) Biowin4 (Primary Survey Model) : 3.1814 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1463 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5020 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): 0.000284 Pa (2.13E-006 mm Hg) Log Koa (Koawin est ): 9.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 0.0015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.276 Mackay model : 0.458 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0643 E-12 cm3/molecule-sec Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2322 Log Koc: 3.366 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.108 (BCF = 12.84) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 8.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+006 hours (4.719E+004 days) Half-Life from Model Lake : 1.236E+007 hours (5.148E+005 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.0113 12.8 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.57e+003 hr
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