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- Double-bond stereo
5-(4-Chlorophenyl)-2-({[2-(4-propionyl-1-piperazinyl)ethyl]amino}methylene)-1,3-cyclohexanedione
CCC(=O)N1CCN(CC1)CCNC=C2C(=O)CC(CC2=O)c3ccc(cc3)Cl
InChI=1S/C22H28ClN3O3/c1-2-22(29)26-11-9-25(10-12-26)8-7-24-15-19-20(27)13-17(14-21(19)28)16-3-5-18(23)6-4-16/h3-6,15,17,24H,2,7-14H2,1H3/b19-15-
CQCWBOJXKAAHNV-CYVLTUHYSA-N
CSID:2160819, http://www.chemspider.com/Chemical-Structure.2160819.html (accessed 05:56, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.48 (Adapted Stein & Brown method) Melting Pt (deg C): 241.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-012 (Modified Grain method) Subcooled liquid VP: 7.37E-010 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): 496.9 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6706.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.730E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -20.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5932 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6646 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9272 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0818 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0737 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): 9.83E-008 Pa (7.37E-010 mm Hg) Log Koa (Koawin est ): 21.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.5 Octanol/air (Koa) model: 5.41E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.5606 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7540 Log Koc: 3.877 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 = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 6.85E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.747E+019 hours (7.281E+017 days) Half-Life from Model Lake : 1.906E+020 hours (7.943E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.11e-012 1.02 1000 Water 49.5 4.32e+003 1000 Soil 50.4 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.63e+003 hr
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