Try beta.chemspider
4-Bromo-N-(4-bromo-3-fluorophenyl)benzenesulfonamide
c1cc(ccc1S(=O)(=O)Nc2ccc(c(c2)F)Br)Br
InChI=1S/C12H8Br2FNO2S/c13-8-1-4-10(5-2-8)19(17,18)16-9-3-6-11(14)12(15)7-9/h1-7,16H
APHRFSMODJTUFK-UHFFFAOYSA-N
CSID:4327302, http://www.chemspider.com/Chemical-Structure.4327302.html (accessed 15:56, Aug 8, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.28 (Adapted Stein & Brown method) Melting Pt (deg C): 181.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 0.3095 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.200E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -5.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4779 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6162 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9640 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0964 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1681 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 10.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 0.00566 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5775 E-12 cm3/molecule-sec Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4667 Log Koc: 3.669 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 = 2.852 (BCF = 710.6) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 4.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.741E+004 hours (1142 days) Half-Life from Model Lake : 2.992E+005 hours (1.247E+004 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.0508 16.5 1000 Water 4.27 4.32e+003 1000 Soil 87.2 8.64e+003 1000 Sediment 8.46 3.89e+004 0 Persistence Time: 6.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight