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N,N-Dimethyl-N~2~-(phenylsulfonyl)-N~2~-[3-(trifluoromethyl)phenyl]glycinamide
CN(C)C(=O)CN(c1cccc(c1)C(F)(F)F)S(=O)(=O)c2ccccc2
InChI=1S/C17H17F3N2O3S/c1-21(2)16(23)12-22(26(24,25)15-9-4-3-5-10-15)14-8-6-7-13(11-14)17(18,19)20/h3-11H,12H2,1-2H3
PWIRLBCGBCDKJH-UHFFFAOYSA-N
CSID:1217133, http://www.chemspider.com/Chemical-Structure.1217133.html (accessed 23:38, Jul 7, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.68 (Adapted Stein & Brown method) Melting Pt (deg C): 198.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-009 (Modified Grain method) Subcooled liquid VP: 1.59E-007 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): 14.38 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.344E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -7.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3814 Biowin2 (Non-Linear Model) : 0.0252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8001 (months ) Biowin4 (Primary Survey Model) : 3.2262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1344 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5056 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): 2.12E-005 Pa (1.59E-007 mm Hg) Log Koa (Koawin est ): 10.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 0.00655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.919 Octanol/air (Koa) model: 0.344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9257 E-12 cm3/molecule-sec Half-Life = 1.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.444E+004 Log Koc: 4.160 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 = 1.475 (BCF = 29.87) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 6.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+006 hours (7.913E+004 days) Half-Life from Model Lake : 2.072E+007 hours (8.632E+005 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0242 25.9 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 2.52e+003 hr
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