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- Double-bond stereo
(2E)-N-(2-Methoxy-5-nitrophenyl)-3-(1-naphthyl)acrylamide
COc1ccc(cc1NC(=O)/C=C/c2cccc3c2cccc3)[N+](=O)[O-]
InChI=1S/C20H16N2O4/c1-26-19-11-10-16(22(24)25)13-18(19)21-20(23)12-9-15-7-4-6-14-5-2-3-8-17(14)15/h2-13H,1H3,(H,21,23)/b12-9+
RIIGEDZHCISNPC-FMIVXFBMSA-N
CSID:593187, http://www.chemspider.com/Chemical-Structure.593187.html (accessed 10:32, Apr 26, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.50 (Adapted Stein & Brown method) Melting Pt (deg C): 238.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-012 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.5355 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.442E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -12.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6187 Biowin2 (Non-Linear Model) : 0.6208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1474 (months ) Biowin4 (Primary Survey Model) : 3.5193 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0950 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9488 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 17.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 3.69E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2801 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 47.9401 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.835 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.677 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.813E+004 Log Koc: 4.449 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 = 2.621 (BCF = 417.8) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 3.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.291E+011 hours (1.371E+010 days) Half-Life from Model Lake : 3.591E+012 hours (1.496E+011 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 2.02e-005 4.66 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
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