- Double-bond stereo
4-{[(E)-(4-Chlorophenyl)(3-fluoro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}butanamide
c1cc(ccc1/C(=C\2/C=C(C=CC2=O)F)/NCCCC(=O)N)Cl
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+
DWEQWXSKOHHBNT-SAPNQHFASA-N
CSID:4514729, http://www.chemspider.com/Chemical-Structure.4514729.html (accessed 05:36, Mar 29, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.21 (Adapted Stein & Brown method) Melting Pt (deg C): 211.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-010 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 239.1 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 949 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 : 6.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.245E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -14.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7766 Biowin2 (Non-Linear Model) : 0.3983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2005 (months ) Biowin4 (Primary Survey Model) : 3.4259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2171 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8730 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): 4.31E-006 Pa (3.23E-008 mm Hg) Log Koa (Koawin est ): 16.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.697 Octanol/air (Koa) model: 4.94E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.5868 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.251 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.063000 E-17 cm3/molecule-sec Half-Life = 0.282 Days (at 7E11 mol/cm3) Half-Life = 6.769 Hrs Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.408E+004 Log Koc: 4.149 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 = 0.657 (BCF = 4.539) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 6.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.533E+013 hours (6.386E+011 days) Half-Life from Model Lake : 1.672E+014 hours (6.966E+012 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.22e-008 1.83 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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