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- Double-bond stereo
2-(4-Benzyl-1-piperazinyl)-N'-[(1E)-1-(4-biphenylyl)ethylidene]acetohydrazide
O=C(N/N=C(/c2ccc(c1ccccc1)cc2)C)CN4CCN(Cc3ccccc3)CC4
InChI=1S/C27H30N4O/c1-22(24-12-14-26(15-13-24)25-10-6-3-7-11-25)28-29-27(32)21-31-18-16-30(17-19-31)20-23-8-4-2-5-9-23/h2-15H,16-21H2,1H3,(H,29,32)/b28-22+
BAEKDXLKCSGVRM-XAYXJRQQSA-N
CSID:7908563, http://www.chemspider.com/Chemical-Structure.7908563.html (accessed 17:45, May 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.84 (Adapted Stein & Brown method) Melting Pt (deg C): 268.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-014 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 0.2019 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.715 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 : 5.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -14.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3901 Biowin2 (Non-Linear Model) : 0.0199 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7909 (months ) Biowin4 (Primary Survey Model) : 2.6661 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5385 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7543 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): 3.16E-009 Pa (2.37E-011 mm Hg) Log Koa (Koawin est ): 19.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 949 Octanol/air (Koa) model: 5.27E+006 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 = 207.9003 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.505E+007 Log Koc: 7.399 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 = 2.920 (BCF = 832.7) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 5.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.118E+013 hours (8.824E+011 days) Half-Life from Model Lake : 2.31E+014 hours (9.626E+012 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 1.69e-005 1.23 1000 Water 7.17 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.22e+003 hr
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