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N-(4-Fluorophenyl)-4-(phenylsulfonyl)benzamide
c1ccc(cc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3)F
InChI=1S/C19H14FNO3S/c20-15-8-10-16(11-9-15)21-19(22)14-6-12-18(13-7-14)25(23,24)17-4-2-1-3-5-17/h1-13H,(H,21,22)
CARVLJZUNIRBLG-UHFFFAOYSA-N
CSID:941811, http://www.chemspider.com/Chemical-Structure.941811.html (accessed 23:53, Jun 5, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.17 (Adapted Stein & Brown method) Melting Pt (deg C): 232.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-011 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 5.732 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.109E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -11.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1066 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9747 (months ) Biowin4 (Primary Survey Model) : 3.5588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0943 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7542 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): 3.08E-007 Pa (2.31E-009 mm Hg) Log Koa (Koawin est ): 15.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74 Octanol/air (Koa) model: 294 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 = 4.9879 E-12 cm3/molecule-sec Half-Life = 2.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.733 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.032E+004 Log Koc: 4.014 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 = 2.006 (BCF = 101.4) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 6.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+010 hours (6.968E+008 days) Half-Life from Model Lake : 1.824E+011 hours (7.602E+009 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.000188 51.5 1000 Water 9.18 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.811 1.3e+004 0 Persistence Time: 2.83e+003 hr
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