5-Methyl-N-[4-(4-morpholinylsulfonyl)phenyl]-3-phenyl-1,2-oxazole-4-carboxamide
Cc1c(c(no1)c2ccccc2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4
InChI=1S/C21H21N3O5S/c1-15-19(20(23-29-15)16-5-3-2-4-6-16)21(25)22-17-7-9-18(10-8-17)30(26,27)24-11-13-28-14-12-24/h2-10H,11-14H2,1H3,(H,22,25)
ONLSCPIDRJIZEV-UHFFFAOYSA-N
CSID:985637, http://www.chemspider.com/Chemical-Structure.985637.html (accessed 19:08, Apr 19, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.05 (Adapted Stein & Brown method) Melting Pt (deg C): 277.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-014 (Modified Grain method) Subcooled liquid VP: 6.97E-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): 12.42 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.163E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -15.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5896 Biowin2 (Non-Linear Model) : 0.1941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1388 (months ) Biowin4 (Primary Survey Model) : 3.3630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2372 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4816 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): 9.29E-010 Pa (6.97E-012 mm Hg) Log Koa (Koawin est ): 18.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23E+003 Octanol/air (Koa) model: 8.47E+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 = 90.0970 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.425 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 : 8406 Log Koc: 3.925 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 = 1.302 (BCF = 20.06) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 2.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.293E+014 hours (1.789E+013 days) Half-Life from Model Lake : 4.683E+015 hours (1.951E+014 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 3.95e-006 2.85 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.45e+003 hr
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