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- Double-bond stereo
2-(4-Benzyl-1-piperazinyl)-N'-[(1E)-1-(4-pyridinyl)ethylidene]acetohydrazide
O=C(N/N=C(/c1ccncc1)C)CN3CCN(Cc2ccccc2)CC3
InChI=1S/C20H25N5O/c1-17(19-7-9-21-10-8-19)22-23-20(26)16-25-13-11-24(12-14-25)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,26)/b22-17+
QYIZBMIHQMWEEQ-OQKWZONESA-N
CSID:7891909, http://www.chemspider.com/Chemical-Structure.7891909.html (accessed 10:05, Jun 12, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.04 (Adapted Stein & Brown method) Melting Pt (deg C): 224.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-011 (Modified Grain method) Subcooled liquid VP: 5.99E-009 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): 194.7 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6707e+005 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 : 9.73E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.028E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -16.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1432 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7207 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3896 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8542 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): 7.99E-007 Pa (5.99E-009 mm Hg) Log Koa (Koawin est ): 18.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76 Octanol/air (Koa) model: 3.47E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.2645 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.632E+005 Log Koc: 5.822 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 = 0.647 (BCF = 4.436) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 9.73E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.128E+015 hours (4.7E+013 days) Half-Life from Model Lake : 1.231E+016 hours (5.128E+014 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.2e-009 1.28 1000 Water 30.5 4.32e+003 1000 Soil 69.4 8.64e+003 1000 Sediment 0.0952 3.89e+004 0 Persistence Time: 2.44e+003 hr
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