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N-[4-(Acetylsulfamoyl)phenyl]-2-(4-nitrophenyl)acetamide
CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)Cc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C16H15N3O6S/c1-11(20)18-26(24,25)15-8-4-13(5-9-15)17-16(21)10-12-2-6-14(7-3-12)19(22)23/h2-9H,10H2,1H3,(H,17,21)(H,18,20)
OBCHBSIYOWUJAE-UHFFFAOYSA-N
CSID:2558923, http://www.chemspider.com/Chemical-Structure.2558923.html (accessed 07:33, Jun 3, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.42 (Adapted Stein & Brown method) Melting Pt (deg C): 281.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-015 (Modified Grain method) Subcooled liquid VP: 4.19E-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): 67.74 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.479E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -13.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5277 Biowin2 (Non-Linear Model) : 0.1694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0666 (months ) Biowin4 (Primary Survey Model) : 3.3318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4610 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9107 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): 5.59E-010 Pa (4.19E-012 mm Hg) Log Koa (Koawin est ): 15.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E+003 Octanol/air (Koa) model: 331 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 = 9.5626 E-12 cm3/molecule-sec Half-Life = 1.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.422 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 : 1456 Log Koc: 3.163 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 = 0.566 (BCF = 3.685) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 7.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.438E+012 hours (5.991E+010 days) Half-Life from Model Lake : 1.569E+013 hours (6.536E+011 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.00289 26.9 1000 Water 31.5 1.44e+003 1000 Soil 68.4 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.58e+003 hr
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