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- Double-bond stereo
(3Z,5E)-1-Ethyl-3,5-bis[4-(4-morpholinyl)benzylidene]-4-piperidinone
CCN1C/C(=C\c2ccc(cc2)N3CCOCC3)/C(=O)/C(=C\c4ccc(cc4)N5CCOCC5)/C1
InChI=1S/C29H35N3O3/c1-2-30-21-25(19-23-3-7-27(8-4-23)31-11-15-34-16-12-31)29(33)26(22-30)20-24-5-9-28(10-6-24)32-13-17-35-18-14-32/h3-10,19-20H,2,11-18,21-22H2,1H3/b25-19-,26-20+
KXLJHKYAPPXVLJ-GAHATOAQSA-N
CSID:4901896, http://www.chemspider.com/Chemical-Structure.4901896.html (accessed 17:33, Apr 26, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.49 (Adapted Stein & Brown method) Melting Pt (deg C): 259.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-013 (Modified Grain method) Subcooled liquid VP: 7.61E-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): 6.219 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.707 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 : 1.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.104E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -17.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7816 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3483 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2587 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5055 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.4591 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): 1.01E-008 Pa (7.61E-011 mm Hg) Log Koa (Koawin est ): 20.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 296 Octanol/air (Koa) model: 2.1E+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 = 502.6939 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.320 Min Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs 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 : 2.195E+004 Log Koc: 4.341 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 = 2.219 (BCF = 165.7) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.24E+015 hours (3.017E+014 days) Half-Life from Model Lake : 7.898E+016 hours (3.291E+015 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 6.29e-009 0.339 1000 Water 4.29 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.93e+003 hr
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