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4-{5-[(1Z)-N-(4-Chlorophenyl)ethanehydrazonoyl]-2-methoxybenzyl}morpholin-4-ium
Clc1ccc(cc1)N\N=C(/c2cc(c(OC)cc2)C[NH+]3CCOCC3)C
InChI=1S/C20H24ClN3O2/c1-15(22-23-19-6-4-18(21)5-7-19)16-3-8-20(25-2)17(13-16)14-24-9-11-26-12-10-24/h3-8,13,23H,9-12,14H2,1-2H3/p+1/b22-15-
NXVXYDGLXHAJRS-JCMHNJIXSA-O
CSID:7306065, http://www.chemspider.com/Chemical-Structure.7306065.html (accessed 05:47, Jun 1, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.37 (Adapted Stein & Brown method) Melting Pt (deg C): 193.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-009 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 0.7015 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.579 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 : 8.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.314E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -11.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0336 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8447 (months ) Biowin4 (Primary Survey Model) : 2.9224 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2006 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0348 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): 2.56E-005 Pa (1.92E-007 mm Hg) Log Koa (Koawin est ): 15.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 1.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.809 Mackay model : 0.904 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.3867 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.967E+004 Log Koc: 4.294 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 = 2.727 (BCF = 533.3) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 8.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+010 hours (5.259E+008 days) Half-Life from Model Lake : 1.377E+011 hours (5.737E+009 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 2.76e-006 1.32 1000 Water 7.78 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.84 1.3e+004 0 Persistence Time: 3.07e+003 hr
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