Try beta.chemspider
4-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonamide
COc1ccc(cc1)C2CC(=NN2c3ccc(cc3)S(=O)(=O)N)c4ccccc4
InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)
QBNZBMVRFYREHK-UHFFFAOYSA-N
CSID:2222957, http://www.chemspider.com/Chemical-Structure.2222957.html (accessed 18:19, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.46 (Adapted Stein & Brown method) Melting Pt (deg C): 242.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-012 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 0.1849 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.062979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.467E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -10.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8136 Biowin2 (Non-Linear Model) : 0.7807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2626 (weeks-months) Biowin4 (Primary Survey Model) : 3.3418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1877 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1748 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): 8.73E-008 Pa (6.55E-010 mm Hg) Log Koa (Koawin est ): 15.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.4 Octanol/air (Koa) model: 252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.7643 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.963E+005 Log Koc: 5.598 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 = 3.062 (BCF = 1154) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.389E+008 hours (2.662E+007 days) Half-Life from Model Lake : 6.969E+009 hours (2.904E+008 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.0213 5.26 1000 Water 9.14 900 1000 Soil 74.4 1.8e+003 1000 Sediment 16.4 8.1e+003 0 Persistence Time: 2.02e+003 hr
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