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3-(Benzylsulfonyl)-N-(4-methoxy-2-nitrophenyl)propanamide
COc1ccc(c(c1)[N+](=O)[O-])NC(=O)CCS(=O)(=O)Cc2ccccc2
InChI=1S/C17H18N2O6S/c1-25-14-7-8-15(16(11-14)19(21)22)18-17(20)9-10-26(23,24)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,18,20)
DXRJLBPYHDGTSQ-UHFFFAOYSA-N
CSID:2244984, http://www.chemspider.com/Chemical-Structure.2244984.html (accessed 10:53, May 4, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.84 (Adapted Stein & Brown method) Melting Pt (deg C): 247.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-012 (Modified Grain method) Subcooled liquid VP: 3.33E-010 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): 105.1 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.016E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -13.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7325 Biowin2 (Non-Linear Model) : 0.8659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1030 (months ) Biowin4 (Primary Survey Model) : 3.4809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1700 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3480 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): 4.44E-008 Pa (3.33E-010 mm Hg) Log Koa (Koawin est ): 15.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.6 Octanol/air (Koa) model: 540 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 = 43.5761 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.945 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 : 2032 Log Koc: 3.308 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 = 0.389 (BCF = 2.447) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 2.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.982E+012 hours (1.659E+011 days) Half-Life from Model Lake : 4.344E+013 hours (1.81E+012 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.21e-005 5.89 1000 Water 36.5 1.44e+003 1000 Soil 63.4 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
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