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- Double-bond stereo
2-{[(2E)-3-(3-Nitrophenyl)-2-propenoyl]amino}benzamide
c1ccc(c(c1)C(=O)N)NC(=O)/C=C/c2cccc(c2)[N+](=O)[O-]
InChI=1S/C16H13N3O4/c17-16(21)13-6-1-2-7-14(13)18-15(20)9-8-11-4-3-5-12(10-11)19(22)23/h1-10H,(H2,17,21)(H,18,20)/b9-8+
CIPQJMMUCYHTME-CMDGGOBGSA-N
CSID:626257, http://www.chemspider.com/Chemical-Structure.626257.html (accessed 22:10, Jun 15, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.40 (Adapted Stein & Brown method) Melting Pt (deg C): 246.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-012 (Modified Grain method) Subcooled liquid VP: 3.85E-010 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): 49.88 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.248E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -13.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7146 Biowin2 (Non-Linear Model) : 0.8119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2332 (months ) Biowin4 (Primary Survey Model) : 3.7011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0702 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4242 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): 5.13E-008 Pa (3.85E-010 mm Hg) Log Koa (Koawin est ): 16.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.4 Octanol/air (Koa) model: 2.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8557 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 63.5157 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.109 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.021 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1087 Log Koc: 3.036 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 = 1.045 (BCF = 11.08) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 3.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.755E+012 hours (1.148E+011 days) Half-Life from Model Lake : 3.005E+013 hours (1.252E+012 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 9.06e-006 3.63 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.16e+003 hr
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