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N-(2-Furylmethyl)-4-{[2-(2-thienylcarbonyl)hydrazino]carbonyl}benzenesulfonamide
c1cc(oc1)CNS(=O)(=O)c2ccc(cc2)C(=O)NNC(=O)c3cccs3
InChI=1S/C17H15N3O5S2/c21-16(19-20-17(22)15-4-2-10-26-15)12-5-7-14(8-6-12)27(23,24)18-11-13-3-1-9-25-13/h1-10,18H,11H2,(H,19,21)(H,20,22)
ZICXKPYPEJNVNQ-UHFFFAOYSA-N
CSID:3975159, http://www.chemspider.com/Chemical-Structure.3975159.html (accessed 03:28, Jun 18, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.55 (Adapted Stein & Brown method) Melting Pt (deg C): 292.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-015 (Modified Grain method) Subcooled liquid VP: 9.59E-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): 5.357 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3248.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.006E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -14.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5545 Biowin2 (Non-Linear Model) : 0.0602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3032 (weeks-months) Biowin4 (Primary Survey Model) : 3.2628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8406 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1256 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): 1.28E-010 Pa (9.59E-013 mm Hg) Log Koa (Koawin est ): 16.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E+004 Octanol/air (Koa) model: 7.73E+003 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 = 129.3900 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.222E+004 Log Koc: 4.087 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 = 0.808 (BCF = 6.425) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 7.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.665E+013 hours (6.938E+011 days) Half-Life from Model Lake : 1.817E+014 hours (7.569E+012 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.00136 1.98 1000 Water 23.9 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1.39e+003 hr
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