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N,N'-Bis(3-methylphenyl)-1,5-naphthalenedisulfonamide
Cc1cccc(c1)NS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc4cccc(c4)C
InChI=1S/C24H22N2O4S2/c1-17-7-3-9-19(15-17)25-31(27,28)23-13-5-12-22-21(23)11-6-14-24(22)32(29,30)26-20-10-4-8-18(2)16-20/h3-16,25-26H,1-2H3
HXRAUTJDTQBKEO-UHFFFAOYSA-N
CSID:1046076, http://www.chemspider.com/Chemical-Structure.1046076.html (accessed 23:00, Jul 5, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.69 (Adapted Stein & Brown method) Melting Pt (deg C): 285.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-015 (Modified Grain method) Subcooled liquid VP: 2.38E-012 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): 0.02166 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0467e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.673E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6348 Biowin2 (Non-Linear Model) : 0.0785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0184 (months ) Biowin4 (Primary Survey Model) : 3.0375 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4779 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2435 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): 3.17E-010 Pa (2.38E-012 mm Hg) Log Koa (Koawin est ): 15.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+003 Octanol/air (Koa) model: 1.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.2593 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.272E+006 Log Koc: 6.104 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 = 3.567 (BCF = 3691) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+009 hours (4.391E+007 days) Half-Life from Model Lake : 1.15E+010 hours (4.79E+008 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.0187 1.28 1000 Water 5.1 1.44e+003 1000 Soil 47.7 2.88e+003 1000 Sediment 47.1 1.3e+004 0 Persistence Time: 3.04e+003 hr
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