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N-Methyl-1-(4-nitrophenyl)methanesulfonamide
CNS(=O)(=O)Cc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C8H10N2O4S/c1-9-15(13,14)6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3
KZWPBAASZYQWIV-UHFFFAOYSA-N
CSID:613100, http://www.chemspider.com/Chemical-Structure.613100.html (accessed 15:13, Apr 26, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.28 (Adapted Stein & Brown method) Melting Pt (deg C): 139.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-006 (Modified Grain method) Subcooled liquid VP: 4.58E-005 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): 2033 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20560 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.724E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -7.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3329 Biowin2 (Non-Linear Model) : 0.0590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5208 (weeks-months) Biowin4 (Primary Survey Model) : 3.4072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1828 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1534 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): 0.00611 Pa (4.58E-005 mm Hg) Log Koa (Koawin est ): 8.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000491 Octanol/air (Koa) model: 3.37E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0174 Mackay model : 0.0378 Octanol/air (Koa) model: 0.00269 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1555 E-12 cm3/molecule-sec Half-Life = 1.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 456.6 Log Koc: 2.660 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 = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 1.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.003E+005 hours (2.501E+004 days) Half-Life from Model Lake : 6.548E+006 hours (2.729E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0196 28 1000 Water 41.6 900 1000 Soil 58.3 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.03e+003 hr
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