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4-[(2-Ethyl-1-piperidinyl)sulfonyl]-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CCC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)Nc3nnc(o3)c4ccc(cc4)F
InChI=1S/C22H23FN4O4S/c1-2-18-5-3-4-14-27(18)32(29,30)19-12-8-15(9-13-19)20(28)24-22-26-25-21(31-22)16-6-10-17(23)11-7-16/h6-13,18H,2-5,14H2,1H3,(H,24,26,28)
MCLXAZIGWYMGKJ-UHFFFAOYSA-N
CSID:3302682, http://www.chemspider.com/Chemical-Structure.3302682.html (accessed 05:47, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.28 (Adapted Stein & Brown method) Melting Pt (deg C): 293.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-016 (Modified Grain method) Subcooled liquid VP: 8.63E-013 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): 1.234 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.337E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -14.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0706 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7248 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3010 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9894 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): 1.15E-010 Pa (8.63E-013 mm Hg) Log Koa (Koawin est ): 18.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+004 Octanol/air (Koa) model: 5.32E+005 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 = 49.6599 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.585 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 : 5.133E+004 Log Koc: 4.710 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 = 2.030 (BCF = 107.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.134E+013 hours (1.306E+012 days) Half-Life from Model Lake : 3.419E+014 hours (1.425E+013 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.000159 5.17 1000 Water 4.71 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.589 3.89e+004 0 Persistence Time: 7.63e+003 hr
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