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- Double-bond stereo
(2E)-3-(2-Chlorophenyl)-1-(4-methyl-1-piperidinyl)-2-phenyl-2-propen-1-one
CC1CCN(CC1)C(=O)/C(=C/c2ccccc2Cl)/c3ccccc3
InChI=1S/C21H22ClNO/c1-16-11-13-23(14-12-16)21(24)19(17-7-3-2-4-8-17)15-18-9-5-6-10-20(18)22/h2-10,15-16H,11-14H2,1H3/b19-15+
RVIWMYNXGYVFNE-XDJHFCHBSA-N
CSID:955223, http://www.chemspider.com/Chemical-Structure.955223.html (accessed 17:31, May 21, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.01 (Adapted Stein & Brown method) Melting Pt (deg C): 172.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-008 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 0.09938 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.265E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -8.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7416 Biowin2 (Non-Linear Model) : 0.6587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2093 (months ) Biowin4 (Primary Survey Model) : 3.4024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0057 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3685 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): 5.21E-005 Pa (3.91E-007 mm Hg) Log Koa (Koawin est ): 14.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0575 Octanol/air (Koa) model: 50.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.675 Mackay model : 0.822 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8864 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.009 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.717E+005 Log Koc: 5.757 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 = 3.678 (BCF = 4766) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 5.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.867E+007 hours (7.781E+005 days) Half-Life from Model Lake : 2.037E+008 hours (8.488E+006 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.000595 0.858 1000 Water 3.37 1.44e+003 1000 Soil 55.8 2.88e+003 1000 Sediment 40.8 1.3e+004 0 Persistence Time: 4.57e+003 hr
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