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N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-3-nitro-N-phenylbenzohydrazide
CC(C)CCC(CCC(C)C)(C(=O)NN(c1ccccc1)C(=O)c2cccc(c2)[N+](=O)[O-])O
InChI=1S/C25H33N3O5/c1-18(2)13-15-25(31,16-14-19(3)4)24(30)26-27(21-10-6-5-7-11-21)23(29)20-9-8-12-22(17-20)28(32)33/h5-12,17-19,31H,13-16H2,1-4H3,(H,26,30)
WVHFLGNJRCXHMF-UHFFFAOYSA-N
CSID:3008776, http://www.chemspider.com/Chemical-Structure.3008776.html (accessed 06:22, Jun 5, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.84 (Adapted Stein & Brown method) Melting Pt (deg C): 276.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-017 (Modified Grain method) Subcooled liquid VP: 9.29E-015 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): 0.0276 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.345E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1698 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8327 (months ) Biowin4 (Primary Survey Model) : 2.9335 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9642 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8989 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): 1.24E-012 Pa (9.29E-015 mm Hg) Log Koa (Koawin est ): 15.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+006 Octanol/air (Koa) model: 257 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 = 35.5071 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.615 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 : 8748 Log Koc: 3.942 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 = 3.183 (BCF = 1526) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 2.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.881E+008 hours (2.034E+007 days) Half-Life from Model Lake : 5.325E+009 hours (2.219E+008 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.0975 7.23 1000 Water 7.86 1.44e+003 1000 Soil 65.9 2.88e+003 1000 Sediment 26.2 1.3e+004 0 Persistence Time: 2.52e+003 hr
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