Try beta.chemspider
N-[3-(Carbamoylamino)-4-methoxyphenyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
COc1ccc(cc1NC(=O)N)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F
InChI=1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)
FSXLOWIFSZNIMV-UHFFFAOYSA-N
CSID:7988169, http://www.chemspider.com/Chemical-Structure.7988169.html (accessed 02:22, Apr 24, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.28 (Adapted Stein & Brown method) Melting Pt (deg C): 210.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-010 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 21.97 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.917E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.3663 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.1974 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2043 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6482 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): 4.55E-006 Pa (3.41E-008 mm Hg) Log Koa (Koawin est ): 15.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.66 Octanol/air (Koa) model: 1.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 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 : 1.053E+004 Log Koc: 4.022 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 = 1.170 (BCF = 14.79) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.07E+012 hours (4.457E+010 days) Half-Life from Model Lake : 1.167E+013 hours (4.862E+011 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 1.27e-007 1.27 1000 Water 13.4 4.32e+003 1000 Soil 86.5 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 4.44e+003 hr
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