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4-({2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]benzoyl}amino)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
CCCc1c(c(n(n1)C)C(=O)N)NC(=O)c2cc(ccc2OCC)S(=O)(=O)N3CCN(CC3)C
InChI=1S/C22H32N6O5S/c1-5-7-17-19(20(21(23)29)27(4)25-17)24-22(30)16-14-15(8-9-18(16)33-6-2)34(31,32)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H2,23,29)(H,24,30)
IFFGTBBYPRZJLD-UHFFFAOYSA-N
CSID:9191661, http://www.chemspider.com/Chemical-Structure.9191661.html (accessed 17:00, May 23, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 743.61 (Adapted Stein & Brown method) Melting Pt (deg C): 326.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-018 (Modified Grain method) Subcooled liquid VP: 1.12E-014 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): 46.94 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1274.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.062E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -20.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9147 Biowin2 (Non-Linear Model) : 0.8807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6144 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2413 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3509 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): 1.49E-012 Pa (1.12E-014 mm Hg) Log Koa (Koawin est ): 21.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+006 Octanol/air (Koa) model: 8.47E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.9662 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.797 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 : 749.1 Log Koc: 2.875 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 = 0.410 (BCF = 2.569) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 1.95E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.664E+018 hours (2.777E+017 days) Half-Life from Model Lake : 7.27E+019 hours (3.029E+018 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 2.85e-007 1.59 1000 Water 38.8 4.32e+003 1000 Soil 61.1 8.64e+003 1000 Sediment 0.0983 3.89e+004 0 Persistence Time: 2e+003 hr
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