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N-[4-(Benzyloxy)phenyl]-N~2~-(methylsulfonyl)-N~2~-[3-(trifluoromethyl)phenyl]glycinamide
CS(=O)(=O)N(CC(=O)Nc1ccc(cc1)OCc2ccccc2)c3cccc(c3)C(F)(F)F
InChI=1S/C23H21F3N2O4S/c1-33(30,31)28(20-9-5-8-18(14-20)23(24,25)26)15-22(29)27-19-10-12-21(13-11-19)32-16-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,27,29)
OCINOHVMEWRTIO-UHFFFAOYSA-N
CSID:1121654, http://www.chemspider.com/Chemical-Structure.1121654.html (accessed 10:06, May 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.40 (Adapted Stein & Brown method) Melting Pt (deg C): 262.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-013 (Modified Grain method) Subcooled liquid VP: 5.02E-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): 0.08555 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.346E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4695 Biowin2 (Non-Linear Model) : 0.0620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5385 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2364 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6371 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): 6.69E-009 Pa (5.02E-011 mm Hg) Log Koa (Koawin est ): 14.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 448 Octanol/air (Koa) model: 203 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 = 31.2460 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.108 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 : 4.17E+005 Log Koc: 5.620 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 = 2.961 (BCF = 913.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.715E+008 hours (3.215E+007 days) Half-Life from Model Lake : 8.416E+009 hours (3.507E+008 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.0286 8.22 1000 Water 4.07 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 11.2 3.89e+004 0 Persistence Time: 6.83e+003 hr
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