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4-Bromo-2-fluoro-N-(4-nitrophenyl)benzamide
c1cc(ccc1NC(=O)c2ccc(cc2F)Br)[N+](=O)[O-]
InChI=1S/C13H8BrFN2O3/c14-8-1-6-11(12(15)7-8)13(18)16-9-2-4-10(5-3-9)17(19)20/h1-7H,(H,16,18)
AKFBPSJIOVSKSI-UHFFFAOYSA-N
CSID:3283976, http://www.chemspider.com/Chemical-Structure.3283976.html (accessed 10:35, Jul 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.20 (Adapted Stein & Brown method) Melting Pt (deg C): 194.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-009 (Modified Grain method) Subcooled liquid VP: 2.44E-007 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): 0.593 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.002E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -10.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4291 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6830 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1160 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6139 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): 3.25E-005 Pa (2.44E-007 mm Hg) Log Koa (Koawin est ): 14.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0922 Octanol/air (Koa) model: 57.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.769 Mackay model : 0.881 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9534 E-12 cm3/molecule-sec Half-Life = 3.622 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.459 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1121 Log Koc: 3.050 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 = 2.631 (BCF = 427.7) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 2.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.813E+008 hours (2.006E+007 days) Half-Life from Model Lake : 5.251E+009 hours (2.188E+008 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 2.08e-005 86.9 1000 Water 3.74 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.75 3.89e+004 0 Persistence Time: 8.4e+003 hr
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