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2-[(2-Anilino-2-oxoethyl)sulfanyl]-N-(4-fluorophenyl)acetamide
c1ccc(cc1)NC(=O)CSCC(=O)Nc2ccc(cc2)F
InChI=1S/C16H15FN2O2S/c17-12-6-8-14(9-7-12)19-16(21)11-22-10-15(20)18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,20)(H,19,21)
QYWDAPUWJZJUFV-UHFFFAOYSA-N
CSID:954919, http://www.chemspider.com/Chemical-Structure.954919.html (accessed 10:43, Jun 3, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.12 (Adapted Stein & Brown method) Melting Pt (deg C): 231.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-011 (Modified Grain method) Subcooled liquid VP: 2.61E-009 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): 28.75 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.288E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3344 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0023 (months ) Biowin4 (Primary Survey Model) : 3.8176 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2084 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8884 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): 3.48E-007 Pa (2.61E-009 mm Hg) Log Koa (Koawin est ): 15.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62 Octanol/air (Koa) model: 525 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2353 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7529 Log Koc: 3.877 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 = 1.575 (BCF = 37.54) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+011 hours (4.267E+009 days) Half-Life from Model Lake : 1.117E+012 hours (4.655E+010 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 2.74e-005 8.78 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.244 1.3e+004 0 Persistence Time: 2.66e+003 hr
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