- Double-bond stereo
4-[(E)-(5-Bromo-2-oxo-2H-indol-3-yl)diazenyl]benzenesulfonamide
c1cc(ccc1/N=N/C2=c3cc(ccc3=NC2=O)Br)S(=O)(=O)N
InChI=1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+
BWTHJLODYBOEIY-VHEBQXMUSA-N
CSID:1644, http://www.chemspider.com/Chemical-Structure.1644.html (accessed 02:03, Apr 20, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.75 (Adapted Stein & Brown method) Melting Pt (deg C): 234.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.09E-012 (Modified Grain method) Subcooled liquid VP: 1.66E-009 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): 5.287 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.896E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -10.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2723 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0588 (months ) Biowin4 (Primary Survey Model) : 3.2630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3554 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5929 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): 2.21E-007 Pa (1.66E-009 mm Hg) Log Koa (Koawin est ): 13.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 4.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7902 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.077 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec Half-Life = 3.974 Days (at 7E11 mol/cm3) Half-Life = 95.367 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.753E+004 Log Koc: 4.244 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 = 1.000 (BCF = 10) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 8.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+009 hours (5.732E+007 days) Half-Life from Model Lake : 1.501E+010 hours (6.253E+008 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.00359 3.98 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.185 1.3e+004 0 Persistence Time: 2.51e+003 hr
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