N-{4-[2-(2-Furoyl)hydrazino]-4-oxobutyl}-N-methyl-4-nitrobenzenesulfonamide
CN(CCCC(=O)NNC(=O)c1ccco1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]
InChI=1S/C16H18N4O7S/c1-19(28(25,26)13-8-6-12(7-9-13)20(23)24)10-2-5-15(21)17-18-16(22)14-4-3-11-27-14/h3-4,6-9,11H,2,5,10H2,1H3,(H,17,21)(H,18,22)
VOOFCQSDLZYIQU-UHFFFAOYSA-N
CSID:1656254, http://www.chemspider.com/Chemical-Structure.1656254.html (accessed 00:13, Dec 1, 2023)
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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.76 (Adapted Stein & Brown method) Melting Pt (deg C): 288.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-015 (Modified Grain method) Subcooled liquid VP: 1.75E-012 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): 440.3 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13570 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.576E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -15.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2471 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1226 (months ) Biowin4 (Primary Survey Model) : 3.1472 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8632 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0476 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): 2.33E-010 Pa (1.75E-012 mm Hg) Log Koa (Koawin est ): 15.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+004 Octanol/air (Koa) model: 1.86E+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 = 65.2624 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.967 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 : 7208 Log Koc: 3.858 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 = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 9.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+014 hours (5.425E+012 days) Half-Life from Model Lake : 1.42E+015 hours (5.918E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00011 3.93 1000 Water 47.5 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 0.095 1.3e+004 0 Persistence Time: 1.2e+003 hr
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