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N-Hydroxy-N'-(4-{[(isobutylamino)(oxo)acetyl]sulfamoyl}phenyl)ethanediamide
CC(C)CNC(=O)C(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)C(=O)NO
InChI=1S/C14H18N4O7S/c1-8(2)7-15-11(19)14(22)18-26(24,25)10-5-3-9(4-6-10)16-12(20)13(21)17-23/h3-6,8,23H,7H2,1-2H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
BBJNKITZVYIPHJ-UHFFFAOYSA-N
CSID:2327615, http://www.chemspider.com/Chemical-Structure.2327615.html (accessed 20:25, Apr 29, 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) = -1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.46 (Adapted Stein & Brown method) Melting Pt (deg C): 348.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-023 (Modified Grain method) Subcooled liquid VP: 9.64E-020 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): 2916 log Kow used: -1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.382E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.41 (KowWin est) Log Kaw used: -24.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9839 Biowin2 (Non-Linear Model) : 0.9481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2369 (months ) Biowin4 (Primary Survey Model) : 3.7011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1516 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9804 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): 1.29E-017 Pa (9.64E-020 mm Hg) Log Koa (Koawin est ): 22.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+011 Octanol/air (Koa) model: 1.14E+010 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 = 33.0510 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.883 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 : 685.6 Log Koc: 2.836 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: -1.41 (estimated) Volatilization from Water: Henry LC: 2.06E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.587E+022 hours (2.328E+021 days) Half-Life from Model Lake : 6.095E+023 hours (2.539E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7e-006 7.77 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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