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- Double-bond stereo
(2E,6E)-2-(4-Methoxybenzylidene)-6-(4-nitrobenzylidene)cyclohexanone
COC1=CC=C(C=C1)/C=C/2\CCC/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C2=O
InChI=1S/C21H19NO4/c1-26-20-11-7-16(8-12-20)14-18-4-2-3-17(21(18)23)13-15-5-9-19(10-6-15)22(24)25/h5-14H,2-4H2,1H3/b17-13+,18-14+
IDPHIPBZANKORK-HBKJEHTGSA-N
CSID:9705165, http://www.chemspider.com/Chemical-Structure.9705165.html (accessed 11:05, Jun 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.18 (Adapted Stein & Brown method) Melting Pt (deg C): 206.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-010 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 0.06308 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.021E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -9.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4149 Biowin2 (Non-Linear Model) : 0.0650 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1769 (months ) Biowin4 (Primary Survey Model) : 3.2902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0642 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9420 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): 7.71E-006 Pa (5.78E-008 mm Hg) Log Koa (Koawin est ): 14.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.389 Octanol/air (Koa) model: 159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.8166 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.496 Hrs 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): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.036E+004 Log Koc: 4.781 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 = 3.453 (BCF = 2837) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 9.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.181E+008 hours (4.919E+006 days) Half-Life from Model Lake : 1.288E+009 hours (5.366E+007 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.000642 0.754 1000 Water 4.59 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 31.8 1.3e+004 0 Persistence Time: 3.99e+003 hr
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