Try beta.chemspider
5-{1-[(4-Bromophenyl)sulfonyl]-2-pyrrolidinyl}-3-(4-fluorophenyl)-1,2,4-oxadiazole
c1cc(ccc1c2nc(on2)C3CCCN3S(=O)(=O)c4ccc(cc4)Br)F
InChI=1S/C18H15BrFN3O3S/c19-13-5-9-15(10-6-13)27(24,25)23-11-1-2-16(23)18-21-17(22-26-18)12-3-7-14(20)8-4-12/h3-10,16H,1-2,11H2
CPKCZHLFCVDXFE-UHFFFAOYSA-N
CSID:3250658, http://www.chemspider.com/Chemical-Structure.3250658.html (accessed 03:14, Jul 8, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.92 (Adapted Stein & Brown method) Melting Pt (deg C): 228.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-011 (Modified Grain method) Subcooled liquid VP: 3.76E-009 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): 0.4239 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.454E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -9.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3881 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6567 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0551 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3341 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2543 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): 5.01E-007 Pa (3.76E-009 mm Hg) Log Koa (Koawin est ): 13.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98 Octanol/air (Koa) model: 4.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8564 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.448 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.48E+005 Log Koc: 5.394 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 = 2.484 (BCF = 304.9) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.257E+007 hours (2.607E+006 days) Half-Life from Model Lake : 6.826E+008 hours (2.844E+007 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00959 8.9 1000 Water 4.2 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.6 3.89e+004 0 Persistence Time: 7.53e+003 hr
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