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N,N-Dimethyl-4-{[(2-methyl-5-nitrophenyl)sulfonyl]amino}benzamide
Cc1ccc(cc1S(=O)(=O)Nc2ccc(cc2)C(=O)N(C)C)[N+](=O)[O-]
InChI=1S/C16H17N3O5S/c1-11-4-9-14(19(21)22)10-15(11)25(23,24)17-13-7-5-12(6-8-13)16(20)18(2)3/h4-10,17H,1-3H3
OBZIFVIWXQOOIO-UHFFFAOYSA-N
CSID:2234409, http://www.chemspider.com/Chemical-Structure.2234409.html (accessed 09:27, Jun 5, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.36 (Adapted Stein & Brown method) Melting Pt (deg C): 227.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-011 (Modified Grain method) Subcooled liquid VP: 4.13E-009 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): 69.4 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.895E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -13.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5343 Biowin2 (Non-Linear Model) : 0.1991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0975 (months ) Biowin4 (Primary Survey Model) : 3.3520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3301 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1448 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): 5.51E-007 Pa (4.13E-009 mm Hg) Log Koa (Koawin est ): 14.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45 Octanol/air (Koa) model: 160 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2738 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.322 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1101 Log Koc: 3.042 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 = 0.634 (BCF = 4.306) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 2.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.553E+011 hours (2.314E+010 days) Half-Life from Model Lake : 6.057E+012 hours (2.524E+011 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 5.38e-006 4.64 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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