Try beta.chemspider
5-(4-Ethoxyphenyl)-N-{4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl}-1,2-oxazole-3-carboxamide
CCOc1ccc(cc1)c2cc(no2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCC4C
InChI=1S/C24H27N3O5S/c1-3-31-20-11-7-18(8-12-20)23-16-22(26-32-23)24(28)25-19-9-13-21(14-10-19)33(29,30)27-15-5-4-6-17(27)2/h7-14,16-17H,3-6,15H2,1-2H3,(H,25,28)
LMBQMUVPTJRTML-UHFFFAOYSA-N
CSID:18476592, http://www.chemspider.com/Chemical-Structure.18476592.html (accessed 12:28, May 4, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.82 (Adapted Stein & Brown method) Melting Pt (deg C): 290.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-015 (Modified Grain method) Subcooled liquid VP: 1.21E-012 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): 0.02567 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.225E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -14.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8661 Biowin2 (Non-Linear Model) : 0.7825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0492 (months ) Biowin4 (Primary Survey Model) : 3.4528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1474 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9864 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): 1.61E-010 Pa (1.21E-012 mm Hg) Log Koa (Koawin est ): 20.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+004 Octanol/air (Koa) model: 4.03E+007 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 = 68.1360 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.884 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 : 1.987E+005 Log Koc: 5.298 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 = 3.483 (BCF = 3044) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 4.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.164E+013 hours (1.318E+012 days) Half-Life from Model Lake : 3.451E+014 hours (1.438E+013 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.000206 3.77 1000 Water 4.35 1.44e+003 1000 Soil 63.1 2.88e+003 1000 Sediment 32.5 1.3e+004 0 Persistence Time: 4.16e+003 hr
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