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N~2~-(4-Fluorophenyl)-N~2~-[(4-methoxyphenyl)sulfonyl]-N-3-pyridinylglycinamide
COc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2cccnc2)c3ccc(cc3)F
InChI=1S/C20H18FN3O4S/c1-28-18-8-10-19(11-9-18)29(26,27)24(17-6-4-15(21)5-7-17)14-20(25)23-16-3-2-12-22-13-16/h2-13H,14H2,1H3,(H,23,25)
PNMZDHJGZJYYOE-UHFFFAOYSA-N
CSID:1667547, http://www.chemspider.com/Chemical-Structure.1667547.html (accessed 07:32, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.15 (Adapted Stein & Brown method) Melting Pt (deg C): 256.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-013 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 5.527 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.076E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -13.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0727 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5477 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0696 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1115 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 16.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 1.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4889 E-12 cm3/molecule-sec Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.942 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.711E+004 Log Koc: 4.757 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 = 1.687 (BCF = 48.66) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 7.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.655E+012 hours (6.896E+010 days) Half-Life from Model Lake : 1.806E+013 hours (7.523E+011 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 2.15e-005 13.9 1000 Water 6.25 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.228 3.89e+004 0 Persistence Time: 6.77e+003 hr
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