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N-(4-Nitrophenyl)-3-(3-pyridinylsulfamoyl)benzamide
c1cc(cc(c1)S(=O)(=O)Nc2cccnc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
InChI=1S/C18H14N4O5S/c23-18(20-14-6-8-16(9-7-14)22(24)25)13-3-1-5-17(11-13)28(26,27)21-15-4-2-10-19-12-15/h1-12,21H,(H,20,23)
BAFFBXJQGOHXTP-UHFFFAOYSA-N
CSID:2182222, http://www.chemspider.com/Chemical-Structure.2182222.html (accessed 22:45, Jun 15, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.66 (Adapted Stein & Brown method) Melting Pt (deg C): 272.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-014 (Modified Grain method) Subcooled liquid VP: 1.39E-011 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): 6.485 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.134E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -16.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3084 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8808 (months ) Biowin4 (Primary Survey Model) : 3.3513 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4689 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4500 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): 1.85E-009 Pa (1.39E-011 mm Hg) Log Koa (Koawin est ): 19.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+003 Octanol/air (Koa) model: 1.08E+007 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 = 10.0265 E-12 cm3/molecule-sec Half-Life = 1.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.801 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 : 1.63E+004 Log Koc: 4.212 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 = 1.368 (BCF = 23.36) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 2.73E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.281E+015 hours (1.784E+014 days) Half-Life from Model Lake : 4.67E+016 hours (1.946E+015 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 1.81e-007 25.6 1000 Water 12.7 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 2.51e+003 hr
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