- Double-bond stereo
2-(4-Methyl-1-piperazinyl)-N'-[(E)-(5-nitro-2-furyl)methylene]acetohydrazide
CN1CCN(CC1)CC(=O)N/N=C/c2ccc(o2)[N+](=O)[O-]
InChI=1S/C12H17N5O4/c1-15-4-6-16(7-5-15)9-11(18)14-13-8-10-2-3-12(21-10)17(19)20/h2-3,8H,4-7,9H2,1H3,(H,14,18)/b13-8+
FHHFNHFFCVLLHX-MDWZMJQESA-N
CSID:7832242, http://www.chemspider.com/Chemical-Structure.7832242.html (accessed 10:53, Mar 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) = -0.74 Log Kow (Exper. database match) = -0.10 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.54 (Adapted Stein & Brown method) Melting Pt (deg C): 195.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-009 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 317.6 log Kow used: -0.10 (expkow database) 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: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.453E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (exp database) Log Kaw used: -14.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1086 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8674 (months ) Biowin4 (Primary Survey Model) : 2.7373 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3882 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2191 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): 3.01E-005 Pa (2.26E-007 mm Hg) Log Koa (Koawin est ): 14.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0996 Octanol/air (Koa) model: 175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9642 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5952 Log Koc: 3.775 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: -0.10 (expkow database) Volatilization from Water: Henry LC: 2.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.685E+013 hours (1.536E+012 days) Half-Life from Model Lake : 4.02E+014 hours (1.675E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.92e-009 1.27 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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