- Double-bond stereo
4-Methyl-N-{(1Z)-3-(4-morpholinyl)-1-[5-(3-nitrophenyl)-2-furyl]-3-oxo-1-propen-2-yl}benzamide
Cc1ccc(cc1)C(=O)N/C(=C\c2ccc(o2)c3cccc(c3)[N+](=O)[O-])/C(=O)N4CCOCC4
InChI=1S/C25H23N3O6/c1-17-5-7-18(8-6-17)24(29)26-22(25(30)27-11-13-33-14-12-27)16-21-9-10-23(34-21)19-3-2-4-20(15-19)28(31)32/h2-10,15-16H,11-14H2,1H3,(H,26,29)/b22-16-
GOLKPZQRWPZFHF-JWGURIENSA-N
CSID:12235339, http://www.chemspider.com/Chemical-Structure.12235339.html (accessed 05:44, Mar 29, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.41 (Adapted Stein & Brown method) Melting Pt (deg C): 298.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-016 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 0.2987 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.436E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -15.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3504 Biowin2 (Non-Linear Model) : 0.0287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8178 (months ) Biowin4 (Primary Survey Model) : 3.4061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3849 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6506 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): 6.17E-011 Pa (4.63E-013 mm Hg) Log Koa (Koawin est ): 19.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E+004 Octanol/air (Koa) model: 2.92E+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 = 133.3792 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.962 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 : 1.161E+005 Log Koc: 5.065 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 = 2.217 (BCF = 164.9) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.903E+013 hours (4.126E+012 days) Half-Life from Model Lake : 1.08E+015 hours (4.502E+013 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.000257 1.68 1000 Water 8.79 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.57 1.3e+004 0 Persistence Time: 2.87e+003 hr
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