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- Double-bond stereo
4-[(E)-({[4-(4-Chlorobenzyl)piperazin-1-ium-1-yl]acetyl}hydrazono)methyl]-2-ethoxyphenolate
[O-]c1ccc(cc1OCC)/C=N/NC(=O)C[NH+]3CCN(Cc2ccc(Cl)cc2)CC3
InChI=1S/C22H27ClN4O3/c1-2-30-21-13-18(5-8-20(21)28)14-24-25-22(29)16-27-11-9-26(10-12-27)15-17-3-6-19(23)7-4-17/h3-8,13-14,28H,2,9-12,15-16H2,1H3,(H,25,29)/b24-14+
RMBXRYLZKBTZJG-ZVHZXABRSA-N
CSID:7932509, http://www.chemspider.com/Chemical-Structure.7932509.html (accessed 18:22, May 19, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.95 (Adapted Stein & Brown method) Melting Pt (deg C): 259.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-014 (Modified Grain method) Subcooled liquid VP: 5.45E-012 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): 23.08 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.636E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -18.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1972 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5289 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6015 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3037 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6071 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): 7.27E-010 Pa (5.45E-012 mm Hg) Log Koa (Koawin est ): 21.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E+003 Octanol/air (Koa) model: 3.22E+008 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 = 240.4835 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 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 : 1.41E+006 Log Koc: 6.149 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 = 1.040 (BCF = 10.97) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 3.39E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.585E+017 hours (1.494E+016 days) Half-Life from Model Lake : 3.911E+018 hours (1.63E+017 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 3.51e-009 1.07 1000 Water 16.8 4.32e+003 1000 Soil 83.1 8.64e+003 1000 Sediment 0.0989 3.89e+004 0 Persistence Time: 3.81e+003 hr
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