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1-(4-Chlorobenzyl)-4-{[(3-ethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]amino}piperazin-1-ium
CCOC1=CC(=CNN2CC[NH+](CC3C=CC(Cl)=CC=3)CC2)C=CC1=O
InChI=1S/C20H24ClN3O2/c1-2-26-20-13-17(5-8-19(20)25)14-22-24-11-9-23(10-12-24)15-16-3-6-18(21)7-4-16/h3-8,13-14,22H,2,9-12,15H2,1H3/p+1
ITSYSCRVNLIANZ-UHFFFAOYSA-O
CSID:5238086, http://www.chemspider.com/Chemical-Structure.5238086.html (accessed 06:35, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.91 (Adapted Stein & Brown method) Melting Pt (deg C): 204.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-010 (Modified Grain method) Subcooled liquid VP: 7.85E-008 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): 927.2 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8432e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.301E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -13.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1587 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8804 (months ) Biowin4 (Primary Survey Model) : 2.8230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6019 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5070 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): 1.05E-005 Pa (7.85E-008 mm Hg) Log Koa (Koawin est ): 15.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.287 Octanol/air (Koa) model: 1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.1379 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.225000 E-17 cm3/molecule-sec Half-Life = 0.271 Days (at 7E11 mol/cm3) Half-Life = 6.510 Hrs Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.215E+004 Log Koc: 4.085 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 = 0.822 (BCF = 6.632) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 5.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.979E+012 hours (8.247E+010 days) Half-Life from Model Lake : 2.159E+013 hours (8.996E+011 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 6.75e-008 0.89 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.88e+003 hr
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