Try beta.chemspider
N~2~-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-N~2~-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]glycinamide
Cc1ccc(cc1)N(CC(=O)Nc2ccc(cc2)OC(F)(F)F)S(=O)(=O)c3c(noc3C)C
InChI=1S/C21H20F3N3O5S/c1-13-4-8-17(9-5-13)27(33(29,30)20-14(2)26-32-15(20)3)12-19(28)25-16-6-10-18(11-7-16)31-21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
OSGQKPYRTAPKER-UHFFFAOYSA-N
CSID:13148769, http://www.chemspider.com/Chemical-Structure.13148769.html (accessed 23:32, Jul 6, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.28 (Adapted Stein & Brown method) Melting Pt (deg C): 260.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-013 (Modified Grain method) Subcooled liquid VP: 6.06E-011 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): 0.1738 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0069616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.820E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -11.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5030 Biowin2 (Non-Linear Model) : 0.0544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2809 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9528 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1126 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4065 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): 8.08E-009 Pa (6.06E-011 mm Hg) Log Koa (Koawin est ): 16.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 371 Octanol/air (Koa) model: 2.61E+003 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 = 42.4927 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.021 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 : 3.445E+005 Log Koc: 5.537 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 = 2.655 (BCF = 451.5) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 5.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.447E+010 hours (1.02E+009 days) Half-Life from Model Lake : 2.67E+011 hours (1.112E+010 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.00212 6.04 1000 Water 3.8 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 4.1 3.89e+004 0 Persistence Time: 8.19e+003 hr
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