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3-Bromo-N-(phenylsulfonyl)benzamide
c1ccc(cc1)S(=O)(=O)NC(=O)c2cccc(c2)Br
InChI=1S/C13H10BrNO3S/c14-11-6-4-5-10(9-11)13(16)15-19(17,18)12-7-2-1-3-8-12/h1-9H,(H,15,16)
QRVPWJQDZKZRHR-UHFFFAOYSA-N
CSID:1641119, http://www.chemspider.com/Chemical-Structure.1641119.html (accessed 22:49, Aug 2, 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): 491.39 (Adapted Stein & Brown method) Melting Pt (deg C): 208.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-010 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 15.9 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.439E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -8.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6033 Biowin2 (Non-Linear Model) : 0.1544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3334 (weeks-months) Biowin4 (Primary Survey Model) : 3.2083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0592 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1954 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): 6.04E-006 Pa (4.53E-008 mm Hg) Log Koa (Koawin est ): 11.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.497 Octanol/air (Koa) model: 0.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4342 E-12 cm3/molecule-sec Half-Life = 1.662 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.948 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2007 Log Koc: 3.303 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 = 1.689 (BCF = 48.88) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.999E+006 hours (4.166E+005 days) Half-Life from Model Lake : 1.091E+008 hours (4.545E+006 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 0.0217 39.9 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.36 8.1e+003 0 Persistence Time: 1.77e+003 hr
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