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- Double-bond stereo
N-[(1E)-3-Chloro-4-oxo-2,5-cyclohexadien-1-ylidene]-4-methyl-3-nitrobenzenesulfonamide
Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)/N=C/2\C=CC(=O)C(=C2)Cl
InChI=1S/C13H9ClN2O5S/c1-8-2-4-10(7-12(8)16(18)19)22(20,21)15-9-3-5-13(17)11(14)6-9/h2-7H,1H3/b15-9+
MQMNCTUEVCCILX-OQLLNIDSSA-N
CSID:18387018, http://www.chemspider.com/Chemical-Structure.18387018.html (accessed 01:42, Jul 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.08 (Adapted Stein & Brown method) Melting Pt (deg C): 203.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 8.23E-008 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): 1.399 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.397E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2304 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0061 (months ) Biowin4 (Primary Survey Model) : 3.0564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2856 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6632 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): 1.1E-005 Pa (8.23E-008 mm Hg) Log Koa (Koawin est ): 12.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 0.353 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9392 E-12 cm3/molecule-sec Half-Life = 0.596 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.155 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.200025 E-17 cm3/molecule-sec Half-Life = 5.729 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1859 Log Koc: 3.269 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 = 2.286 (BCF = 193.3) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.378E+006 hours (3.491E+005 days) Half-Life from Model Lake : 9.14E+007 hours (3.808E+006 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00892 13 1000 Water 8.78 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.96 1.3e+004 0 Persistence Time: 2.84e+003 hr
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