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- Double-bond stereo
(2E)-1-(2,5-Dimethoxyphenyl)-3-(3-nitrophenyl)-2-propen-1-one
COC1=CC(=C(C=C1)OC)C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]
InChI=1S/C17H15NO5/c1-22-14-7-9-17(23-2)15(11-14)16(19)8-6-12-4-3-5-13(10-12)18(20)21/h3-11H,1-2H3/b8-6+
QAAWNBJDXKMYEK-SOFGYWHQSA-N
CSID:5833540, http://www.chemspider.com/Chemical-Structure.5833540.html (accessed 04:23, Jul 2, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.69 (Adapted Stein & Brown method) Melting Pt (deg C): 178.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) Subcooled liquid VP: 1.18E-006 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): 3.274 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3685 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 : 3.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.765E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -9.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5640 Biowin2 (Non-Linear Model) : 0.5236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1985 (months ) Biowin4 (Primary Survey Model) : 3.4193 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1714 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3880 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): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 13.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 8.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5850 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 41.2450 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.326 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.112 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2142 Log Koc: 3.331 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 = 1.260 (BCF = 18.22) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 3.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.239E+008 hours (1.349E+007 days) Half-Life from Model Lake : 3.533E+009 hours (1.472E+008 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 2.93e-005 5.3 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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