Try beta.chemspider
N~2~-[(2,5-Dimethylphenyl)sulfonyl]-N-(2-furylmethyl)-N~2~-[3-(trifluoromethyl)phenyl]glycinamide
Cc1ccc(c(c1)S(=O)(=O)N(CC(=O)NCc2ccco2)c3cccc(c3)C(F)(F)F)C
InChI=1S/C22H21F3N2O4S/c1-15-8-9-16(2)20(11-15)32(29,30)27(14-21(28)26-13-19-7-4-10-31-19)18-6-3-5-17(12-18)22(23,24)25/h3-12H,13-14H2,1-2H3,(H,26,28)
IQCKXFKJVIRCEG-UHFFFAOYSA-N
CSID:1777665, http://www.chemspider.com/Chemical-Structure.1777665.html (accessed 19:51, Apr 23, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.79 (Adapted Stein & Brown method) Melting Pt (deg C): 252.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-013 (Modified Grain method) Subcooled liquid VP: 1.73E-010 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): 0.09589 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.674E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -8.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3245 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4514 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9687 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3380 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4110 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): 2.31E-008 Pa (1.73E-010 mm Hg) Log Koa (Koawin est ): 13.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 130 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.4655 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.112E+005 Log Koc: 5.852 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 = 2.985 (BCF = 966.2) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.71E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.666E+007 hours (1.944E+006 days) Half-Life from Model Lake : 5.09E+008 hours (2.121E+007 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.0165 2.24 1000 Water 4.74 4.32e+003 1000 Soil 80.9 8.64e+003 1000 Sediment 14.3 3.89e+004 0 Persistence Time: 5.62e+003 hr
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