N'-[(3Z)-1,1-Dioxido-1,2-benzothiazol-3(2H)-ylidene]-4-methylbenzenesulfonohydrazide
Cc1ccc(cc1)S(=O)(=O)NNC2=NS(=O)(=O)c3c2cccc3
InChI=1S/C14H13N3O4S2/c1-10-6-8-11(9-7-10)22(18,19)17-15-14-12-4-2-3-5-13(12)23(20,21)16-14/h2-9,17H,1H3,(H,15,16)
IFTYVPQMKBXUDF-UHFFFAOYSA-N
CSID:954755, http://www.chemspider.com/Chemical-Structure.954755.html (accessed 20:59, Apr 19, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.48 (Adapted Stein & Brown method) Melting Pt (deg C): 224.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-011 (Modified Grain method) Subcooled liquid VP: 6.19E-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): 839.1 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.485E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -9.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6349 Biowin2 (Non-Linear Model) : 0.1972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3478 (weeks-months) Biowin4 (Primary Survey Model) : 3.2722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5990 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2991 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): 8.25E-007 Pa (6.19E-009 mm Hg) Log Koa (Koawin est ): 10.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63 Octanol/air (Koa) model: 0.0107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 0.461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.1427 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.747E+004 Log Koc: 4.439 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 = 0.075 (BCF = 1.189) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 5.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.909E+008 hours (7.953E+006 days) Half-Life from Model Lake : 2.082E+009 hours (8.676E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0148 3.94 1000 Water 40.9 900 1000 Soil 59 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.02e+003 hr
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