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N-[3-({3-[Methyl(phenyl)sulfamoyl]phenyl}amino)-3-oxopropyl]-4-nitrobenzamide
CN(c1ccccc1)S(=O)(=O)c2cccc(c2)NC(=O)CCNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C23H22N4O6S/c1-26(19-7-3-2-4-8-19)34(32,33)21-9-5-6-18(16-21)25-22(28)14-15-24-23(29)17-10-12-20(13-11-17)27(30)31/h2-13,16H,14-15H2,1H3,(H,24,29)(H,25,28)
YRNLKKLRXPLCHQ-UHFFFAOYSA-N
CSID:4032466, http://www.chemspider.com/Chemical-Structure.4032466.html (accessed 09:55, May 18, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.45 (Adapted Stein & Brown method) Melting Pt (deg C): 331.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-018 (Modified Grain method) Subcooled liquid VP: 5.69E-015 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): 0.2791 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.368E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -15.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7612 Biowin2 (Non-Linear Model) : 0.6964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8769 (months ) Biowin4 (Primary Survey Model) : 3.4590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4516 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5637 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): 7.59E-013 Pa (5.69E-015 mm Hg) Log Koa (Koawin est ): 19.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E+006 Octanol/air (Koa) model: 9.35E+006 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 = 37.7875 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.397 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 : 4.55E+004 Log Koc: 4.658 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 = 2.123 (BCF = 132.8) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.287E+014 hours (1.786E+013 days) Half-Life from Model Lake : 4.677E+015 hours (1.949E+014 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.00595 6.79 1000 Water 9.09 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.2 1.3e+004 0 Persistence Time: 2.79e+003 hr
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