3-Bromo-N-methyl-5-nitrobenzamide
O=N(=O)c1cc(cc(Br)c1)C(=O)NC CopyCopied
InChI=1S/C8H7BrN2O3/c1-10-8(12)5-2-6(9)4-7(3-5)11(13)14/h2-4H,1H3,(H,10,12) CopyCopied
HDFRUPQKYIBRNL-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
90050-52-5 [RN]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.32 (Adapted Stein & Brown method) Melting Pt (deg C): 162.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-007 (Modified Grain method) Subcooled liquid VP: 1.28E-005 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): 199.9 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.458E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -9.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4190 Biowin2 (Non-Linear Model) : 0.1029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2669 (weeks-months) Biowin4 (Primary Survey Model) : 3.4175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0723 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3117 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): 0.00171 Pa (1.28E-005 mm Hg) Log Koa (Koawin est ): 11.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00176 Octanol/air (Koa) model: 0.0638 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0597 Mackay model : 0.123 Octanol/air (Koa) model: 0.836 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1028 E-12 cm3/molecule-sec Half-Life = 1.753 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.032 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.8 Log Koc: 2.146 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 = 0.772 (BCF = 5.916) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 7.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+008 hours (5.139E+006 days) Half-Life from Model Lake : 1.346E+009 hours (5.607E+007 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 8.18e-005 42.1 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.38e+003 hr
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