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N-Ethyl-2-{3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoyl}hydrazinecarbothioamide
CCNC(=S)NNC(=O)c1cccc(c1)S(=O)(=O)Nc2cc(ccc2OC)[N+](=O)[O-]
InChI=1S/C17H19N5O6S2/c1-3-18-17(29)20-19-16(23)11-5-4-6-13(9-11)30(26,27)21-14-10-12(22(24)25)7-8-15(14)28-2/h4-10,21H,3H2,1-2H3,(H,19,23)(H2,18,20,29)
PODHFHHJOWSJQY-UHFFFAOYSA-N
CSID:1592908, http://www.chemspider.com/Chemical-Structure.1592908.html (accessed 23:27, Apr 25, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.19 (Adapted Stein & Brown method) Melting Pt (deg C): 296.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-016 (Modified Grain method) Subcooled liquid VP: 6.01E-013 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): 1.946 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.748E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -18.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5687 Biowin2 (Non-Linear Model) : 0.2690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9151 (months ) Biowin4 (Primary Survey Model) : 3.3676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7679 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5690 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): 8.01E-011 Pa (6.01E-013 mm Hg) Log Koa (Koawin est ): 19.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+004 Octanol/air (Koa) model: 2.2E+007 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 = 145.9662 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 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 : 607 Log Koc: 2.783 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 = 0.581 (BCF = 3.812) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 1.25E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.974E+016 hours (4.156E+015 days) Half-Life from Model Lake : 1.088E+018 hours (4.534E+016 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 3.49e-007 1.76 1000 Water 31 1.44e+003 1000 Soil 68.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.6e+003 hr
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