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N-[2-Chloro-5-(methylsulfonyl)phenyl]nicotinamide
CS(=O)(=O)c1ccc(c(c1)NC(=O)c2cccnc2)Cl
InChI=1S/C13H11ClN2O3S/c1-20(18,19)10-4-5-11(14)12(7-10)16-13(17)9-3-2-6-15-8-9/h2-8H,1H3,(H,16,17)
ZLXMGXNYNFLIFV-UHFFFAOYSA-N
CSID:604303, http://www.chemspider.com/Chemical-Structure.604303.html (accessed 18:58, Jul 6, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.43 (Adapted Stein & Brown method) Melting Pt (deg C): 210.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-010 (Modified Grain method) Subcooled liquid VP: 3.38E-008 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): 1451 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -13.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4728 Biowin2 (Non-Linear Model) : 0.0858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0375 (months ) Biowin4 (Primary Survey Model) : 3.4207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0551 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2406 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): 4.51E-006 Pa (3.38E-008 mm Hg) Log Koa (Koawin est ): 14.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.666 Octanol/air (Koa) model: 224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1732 E-12 cm3/molecule-sec Half-Life = 4.922 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 433.8 Log Koc: 2.637 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 = 0.079 (BCF = 1.201) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 2.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.767E+012 hours (1.57E+011 days) Half-Life from Model Lake : 4.109E+013 hours (1.712E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.08e-007 118 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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