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- Double-bond stereo
N-[(1Z)-3-[(2-Furylmethyl)amino]-1-(3-nitrophenyl)-3-oxo-1-propen-2-yl]-3,4-dimethoxybenzamide
COc1ccc(cc1OC)C(=O)N/C(=C\c2cccc(c2)[N+](=O)[O-])/C(=O)NCc3ccco3
InChI=1S/C23H21N3O7/c1-31-20-9-8-16(13-21(20)32-2)22(27)25-19(23(28)24-14-18-7-4-10-33-18)12-15-5-3-6-17(11-15)26(29)30/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27)/b19-12-
PGPRTLGUVOKYIQ-UNOMPAQXSA-N
CSID:4661620, http://www.chemspider.com/Chemical-Structure.4661620.html (accessed 05:50, May 5, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.54 (Adapted Stein & Brown method) Melting Pt (deg C): 300.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-016 (Modified Grain method) Subcooled liquid VP: 3.38E-013 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): 1.612 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -15.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9117 Biowin2 (Non-Linear Model) : 0.9815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8073 (months ) Biowin4 (Primary Survey Model) : 3.6531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1413 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3520 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): 4.51E-011 Pa (3.38E-013 mm Hg) Log Koa (Koawin est ): 18.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66E+004 Octanol/air (Koa) model: 2.19E+006 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 = 152.5597 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 7.998E+004 Log Koc: 4.903 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 = 1.614 (BCF = 41.14) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 2.81E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.427E+014 hours (1.845E+013 days) Half-Life from Model Lake : 4.829E+015 hours (2.012E+014 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 8.51e-005 1.49 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.274 1.3e+004 0 Persistence Time: 2.68e+003 hr
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