- Double-bond stereo
N-[(1E)-1-Chloro-3-oxo-1-phenyl-3-(1-piperidinyl)-1-propen-2-yl]benzamide
c1ccc(cc1)/C(=C(/C(=O)N2CCCCC2)\NC(=O)c3ccccc3)/Cl
InChI=1S/C21H21ClN2O2/c22-18(16-10-4-1-5-11-16)19(21(26)24-14-8-3-9-15-24)23-20(25)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,23,25)/b19-18+
FGCZYICKZZNEEU-VHEBQXMUSA-N
CSID:2271903, http://www.chemspider.com/Chemical-Structure.2271903.html (accessed 16:28, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.15 (Adapted Stein & Brown method) Melting Pt (deg C): 235.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-012 (Modified Grain method) Subcooled liquid VP: 1.53E-009 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): 0.6443 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.185E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -9.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1370 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1464 (months ) Biowin4 (Primary Survey Model) : 3.6356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0499 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4323 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): 2.04E-007 Pa (1.53E-009 mm Hg) Log Koa (Koawin est ): 14.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.7 Octanol/air (Koa) model: 49.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6211 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.011 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.300300 E-17 cm3/molecule-sec Half-Life = 3.816 Days (at 7E11 mol/cm3) Half-Life = 91.588 Hrs 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 : 9.411E+004 Log Koc: 4.974 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 = 2.788 (BCF = 613.7) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 4.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.729E+008 hours (1.137E+007 days) Half-Life from Model Lake : 2.977E+009 hours (1.241E+008 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.0141 5.65 1000 Water 8.03 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 8.5 1.3e+004 0 Persistence Time: 2.9e+003 hr
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