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4-Bromo-N-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]benzenesulfonamide
Cc1ccc(n1c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)Br)C
InChI=1S/C18H17BrN2O2S/c1-13-3-4-14(2)21(13)17-9-7-16(8-10-17)20-24(22,23)18-11-5-15(19)6-12-18/h3-12,20H,1-2H3
DJRFYXMPPZVVLW-UHFFFAOYSA-N
CSID:2946091, http://www.chemspider.com/Chemical-Structure.2946091.html (accessed 01:15, May 17, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.34 (Adapted Stein & Brown method) Melting Pt (deg C): 217.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-010 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.09027 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.857E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -10.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5536 Biowin2 (Non-Linear Model) : 0.0366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0178 (months ) Biowin4 (Primary Survey Model) : 2.9724 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1618 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8618 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): 2E-006 Pa (1.5E-008 mm Hg) Log Koa (Koawin est ): 15.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5 Octanol/air (Koa) model: 1.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.758E+004 Log Koc: 4.989 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 = 3.355 (BCF = 2266) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 6.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.703E+009 hours (7.097E+007 days) Half-Life from Model Lake : 1.858E+010 hours (7.742E+008 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.000206 1.28 1000 Water 5.05 1.44e+003 1000 Soil 67.6 2.88e+003 1000 Sediment 27.4 1.3e+004 0 Persistence Time: 3.87e+003 hr
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