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- Double-bond stereo
2-[4-(2-Hydroxyethyl)-1-piperazinyl]-N'-[(E)-(5-nitro-2-furyl)methylene]acetohydrazide
O=[N+]([O-])c2oc(/C=N/NC(=O)CN1CCN(CCO)CC1)cc2
InChI=1S/C13H19N5O5/c19-8-7-16-3-5-17(6-4-16)10-12(20)15-14-9-11-1-2-13(23-11)18(21)22/h1-2,9,19H,3-8,10H2,(H,15,20)/b14-9+
SXNFFTJCEYBMAS-NTEUORMPSA-N
CSID:7844857, http://www.chemspider.com/Chemical-Structure.7844857.html (accessed 17:48, Apr 23, 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) = -1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.60 (Adapted Stein & Brown method) Melting Pt (deg C): 221.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-013 (Modified Grain method) Subcooled liquid VP: 5.03E-011 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): 5059 log Kow used: -1.71 (estimated) 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 : 1.33E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.393E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.71 (KowWin est) Log Kaw used: -19.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0358 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9610 (months ) Biowin4 (Primary Survey Model) : 2.8234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2180 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9548 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): 6.71E-009 Pa (5.03E-011 mm Hg) Log Koa (Koawin est ): 17.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 447 Octanol/air (Koa) model: 8.81E+004 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 = 215.5443 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 641.6 Log Koc: 2.807 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: -1.71 (estimated) Volatilization from Water: Henry LC: 1.33E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.94E+017 hours (3.308E+016 days) Half-Life from Model Lake : 8.662E+018 hours (3.609E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.98e-010 1.19 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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