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N-(3-Acetylphenyl)-3-(3-nitrophenyl)acrylamide
CC(=O)c1cccc(c1)NC(=O)C=Cc2cccc(c2)[N+](=O)[O-]
InChI=1S/C17H14N2O4/c1-12(20)14-5-3-6-15(11-14)18-17(21)9-8-13-4-2-7-16(10-13)19(22)23/h2-11H,1H3,(H,18,21)
FSDWUUYFQNVQMU-UHFFFAOYSA-N
CSID:728613, http://www.chemspider.com/Chemical-Structure.728613.html (accessed 15:21, Aug 6, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.82 (Adapted Stein & Brown method) Melting Pt (deg C): 215.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-010 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 27.15 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.572E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -13.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5118 Biowin2 (Non-Linear Model) : 0.1587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2671 (weeks-months) Biowin4 (Primary Survey Model) : 3.4749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0757 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3278 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): 2.45E-006 Pa (1.84E-008 mm Hg) Log Koa (Koawin est ): 15.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 2.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0515 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 40.7115 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.373 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.153 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): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 953.7 Log Koc: 2.979 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 = 0.448 (BCF = 2.806) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.823E+011 hours (4.093E+010 days) Half-Life from Model Lake : 1.072E+013 hours (4.465E+011 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 5.92e-007 5.36 1000 Water 15.3 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.146 8.1e+003 0 Persistence Time: 1.68e+003 hr
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