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- Double-bond stereo
N'-[(Z)-2-Furylmethylene]-3-nitrobenzohydrazide
c1cc(cc(c1)[N+](=O)[O-])C(=O)N/N=C\c2ccco2
InChI=1S/C12H9N3O4/c16-12(14-13-8-11-5-2-6-19-11)9-3-1-4-10(7-9)15(17)18/h1-8H,(H,14,16)/b13-8-
SKMJYCQEFOXGPG-JYRVWZFOSA-N
CSID:4545538, http://www.chemspider.com/Chemical-Structure.4545538.html (accessed 01:45, Apr 27, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.42 (Adapted Stein & Brown method) Melting Pt (deg C): 185.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-008 (Modified Grain method) Subcooled liquid VP: 7.58E-007 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): 178.4 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 478.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.040E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -10.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3191 Biowin2 (Non-Linear Model) : 0.0399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4567 (weeks-months) Biowin4 (Primary Survey Model) : 3.3654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1989 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0129 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): 0.000101 Pa (7.58E-007 mm Hg) Log Koa (Koawin est ): 12.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0297 Octanol/air (Koa) model: 0.298 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.517 Mackay model : 0.704 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.7470 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.237 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4621 Log Koc: 3.665 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 = 0.816 (BCF = 6.544) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 1.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.014E+008 hours (2.089E+007 days) Half-Life from Model Lake : 5.47E+009 hours (2.279E+008 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 4.48e-005 2.47 1000 Water 23.6 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1.41e+003 hr
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