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1-[(4-Ethoxyphenyl)sulfonyl]-3,5-dimethyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrazole
CCOc1ccc(cc1)S(=O)(=O)n2c(c(c(n2)C)S(=O)(=O)N3CCCC3)C
InChI=1S/C17H23N3O5S2/c1-4-25-15-7-9-16(10-8-15)26(21,22)20-14(3)17(13(2)18-20)27(23,24)19-11-5-6-12-19/h7-10H,4-6,11-12H2,1-3H3
QMRBTGFRBQTSBU-UHFFFAOYSA-N
CSID:11022683, http://www.chemspider.com/Chemical-Structure.11022683.html (accessed 16:01, May 11, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.09 (Adapted Stein & Brown method) Melting Pt (deg C): 239.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-012 (Modified Grain method) Subcooled liquid VP: 9.57E-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): 7.437 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.387E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -11.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7919 Biowin2 (Non-Linear Model) : 0.6317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0775 (months ) Biowin4 (Primary Survey Model) : 3.1912 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0783 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6448 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): 1.28E-007 Pa (9.57E-010 mm Hg) Log Koa (Koawin est ): 14.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.5 Octanol/air (Koa) model: 186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.5271 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.053 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 : 5185 Log Koc: 3.715 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 = 1.582 (BCF = 38.18) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 2.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.036E+010 hours (1.682E+009 days) Half-Life from Model Lake : 4.403E+011 hours (1.834E+010 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.000223 4.11 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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