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4-({3-[(3-Fluorophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoate
Cc1ccc(cc1S(=O)(=O)Nc2cccc(c2)F)C(=O)Nc3ccc(cc3)C(=O)[O-]
InChI=1S/C21H17FN2O5S/c1-13-5-6-15(20(25)23-17-9-7-14(8-10-17)21(26)27)11-19(13)30(28,29)24-18-4-2-3-16(22)12-18/h2-12,24H,1H3,(H,23,25)(H,26,27)/p-1
LCSHIWSDLPRDQT-UHFFFAOYSA-M
CSID:3340901, http://www.chemspider.com/Chemical-Structure.3340901.html (accessed 00:56, Apr 28, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.90 (Adapted Stein & Brown method) Melting Pt (deg C): 286.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-015 (Modified Grain method) Subcooled liquid VP: 2.21E-012 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): 0.832 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.897E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -16.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1753 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8042 (months ) Biowin4 (Primary Survey Model) : 3.3877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0904 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8877 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): 2.95E-010 Pa (2.21E-012 mm Hg) Log Koa (Koawin est ): 20.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+004 Octanol/air (Koa) model: 4.09E+007 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 = 59.6798 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.151 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 : 3314 Log Koc: 3.520 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 = 0.500 (BCF = 3.162) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.846E+014 hours (3.686E+013 days) Half-Life from Model Lake : 9.65E+015 hours (4.021E+014 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 5.35e-006 4.3 1000 Water 8.53 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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