- Double-bond stereo
3-Nitro-4-[(2E)-2-(3-nitrobenzylidene)hydrazino]benzenesulfonamide
[O-][N+](=O)c2cccc(/C=N/Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)N)c2
InChI=1S/C13H11N5O6S/c14-25(23,24)11-4-5-12(13(7-11)18(21)22)16-15-8-9-2-1-3-10(6-9)17(19)20/h1-8,16H,(H2,14,23,24)/b15-8+
OHMZTQDMZBVOMB-OVCLIPMQSA-N
CSID:7885760, http://www.chemspider.com/Chemical-Structure.7885760.html (accessed 15:37, Mar 28, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.07 (Adapted Stein & Brown method) Melting Pt (deg C): 233.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-011 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 187.6 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.819E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -12.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0365 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0527 (months ) Biowin4 (Primary Survey Model) : 3.1039 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7021 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2270 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): 2.6E-007 Pa (1.95E-009 mm Hg) Log Koa (Koawin est ): 13.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 8.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4840 E-12 cm3/molecule-sec Half-Life = 3.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7830 Log Koc: 3.894 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 = 0.234 (BCF = 1.714) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.017E+011 hours (4.239E+009 days) Half-Life from Model Lake : 1.11E+012 hours (4.624E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 7.85e-005 73.7 1000 Water 40.2 1.44e+003 1000 Soil 59.7 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.35e+003 hr
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