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2-(4-Benzyl-2,5-dioxo-4-phenyl-1-imidazolidinyl)-N-(2-fluoro-5-nitrophenyl)acetamide
c1ccc(cc1)CC2(C(=O)N(C(=O)N2)CC(=O)Nc3cc(ccc3F)[N+](=O)[O-])c4ccccc4
InChI=1S/C24H19FN4O5/c25-19-12-11-18(29(33)34)13-20(19)26-21(30)15-28-22(31)24(27-23(28)32,17-9-5-2-6-10-17)14-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,26,30)(H,27,32)
AIPACVAVRQPUKO-UHFFFAOYSA-N
CSID:10966773, http://www.chemspider.com/Chemical-Structure.10966773.html (accessed 15:01, Jun 16, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 906.57 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-027 (Modified Grain method) Subcooled liquid VP: 1.39E-023 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): 574.4 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.888E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -26.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0540 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4709 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1858 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3637 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4037 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): 1.85E-021 Pa (1.39E-023 mm Hg) Log Koa (Koawin est ): 26.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+015 Octanol/air (Koa) model: 2.32E+014 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 = 18.5515 E-12 cm3/molecule-sec Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.919 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.235E+005 Log Koc: 5.719 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 = 0.500 (BCF = 3.162) log Kow used: 0.39 (estimated) Volatilization from Water: Henry LC: 6.35E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.985E+025 hours (8.27E+023 days) Half-Life from Model Lake : 2.165E+026 hours (9.022E+024 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000113 13.8 1000 Water 52.1 4.32e+003 1000 Soil 47.8 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.56e+003 hr
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