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N'-(Chloroacetyl)-4-nitrobenzohydrazide
c1cc(ccc1C(=O)NNC(=O)CCl)[N+](=O)[O-]
InChI=1S/C9H8ClN3O4/c10-5-8(14)11-12-9(15)6-1-3-7(4-2-6)13(16)17/h1-4H,5H2,(H,11,14)(H,12,15)
XMXPKWWBXQQICE-UHFFFAOYSA-N
CSID:2907220, http://www.chemspider.com/Chemical-Structure.2907220.html (accessed 16:24, May 11, 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) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.54 (Adapted Stein & Brown method) Melting Pt (deg C): 212.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-010 (Modified Grain method) Subcooled liquid VP: 2.66E-008 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): 2141 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.227E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -11.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2085 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2871 (weeks-months) Biowin4 (Primary Survey Model) : 3.2670 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5315 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2516 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): 3.55E-006 Pa (2.66E-008 mm Hg) Log Koa (Koawin est ): 12.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.846 Octanol/air (Koa) model: 0.478 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4215 E-12 cm3/molecule-sec Half-Life = 0.936 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180.3 Log Koc: 2.256 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: 0.72 (estimated) Volatilization from Water: Henry LC: 6.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.424E+010 hours (5.933E+008 days) Half-Life from Model Lake : 1.553E+011 hours (6.472E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.22e-005 22.5 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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