- Double-bond stereo
(2E)-N-(4-Methoxy-2-nitrophenyl)-3-phenylacrylamide
COc1ccc(c(c1)[N+](=O)[O-])NC(=O)/C=C/c2ccccc2
InChI=1S/C16H14N2O4/c1-22-13-8-9-14(15(11-13)18(20)21)17-16(19)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H,17,19)/b10-7+
DGHSMVHVDXJBQT-JXMROGBWSA-N
CSID:4497338, http://www.chemspider.com/Chemical-Structure.4497338.html (accessed 01:50, Apr 19, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.61 (Adapted Stein & Brown method) Melting Pt (deg C): 205.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-010 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 10.72 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.335 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.024E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -10.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7706 Biowin2 (Non-Linear Model) : 0.9527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2801 (weeks-months) Biowin4 (Primary Survey Model) : 3.5964 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0375 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5397 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): 8.95E-006 Pa (6.71E-008 mm Hg) Log Koa (Koawin est ): 13.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.335 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0144 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 29.6744 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.325 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): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2482 Log Koc: 3.395 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 = 1.715 (BCF = 51.93) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 7.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.359E+009 hours (5.663E+007 days) Half-Life from Model Lake : 1.483E+010 hours (6.178E+008 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.000107 6.97 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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