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N-(4-Nitrophenyl)-2-oxopropanehydrazonoyl chloride
CC(=O)C(=NNc1ccc(cc1)[N+](=O)[O-])Cl
InChI=1S/C9H8ClN3O3/c1-6(14)9(10)12-11-7-2-4-8(5-3-7)13(15)16/h2-5,11H,1H3
FJTPZIFCLVITGT-UHFFFAOYSA-N
CSID:78191, http://www.chemspider.com/Chemical-Structure.78191.html (accessed 11:13, Aug 1, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.37 (Adapted Stein & Brown method) Melting Pt (deg C): 123.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method) Subcooled liquid VP: 0.000116 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): 1087 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.568E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -8.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2229 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2999 (weeks-months) Biowin4 (Primary Survey Model) : 3.2679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0422 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2458 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): 0.0155 Pa (0.000116 mm Hg) Log Koa (Koawin est ): 9.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000194 Octanol/air (Koa) model: 0.000914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00696 Mackay model : 0.0153 Octanol/air (Koa) model: 0.0681 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4334 E-12 cm3/molecule-sec Half-Life = 1.969 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 90.47 Log Koc: 1.956 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 = 0.196 (BCF = 1.571) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 9.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.58E+006 hours (3.992E+005 days) Half-Life from Model Lake : 1.045E+008 hours (4.355E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0012 47.3 1000 Water 38.6 900 1000 Soil 61.3 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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