Try beta.chemspider
2-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N-(4-methoxy-2-nitrophenyl)-3-phenylpropanamide
COc1ccc(c(c1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)N3C(=O)C4C5CC(C4C3=O)C=C5
InChI=1S/C25H23N3O6/c1-34-17-9-10-18(19(13-17)28(32)33)26-23(29)20(11-14-5-3-2-4-6-14)27-24(30)21-15-7-8-16(12-15)22(21)25(27)31/h2-10,13,15-16,20-22H,11-12H2,1H3,(H,26,29)
KKLKJXXWGFHFEQ-UHFFFAOYSA-N
CSID:2223645, http://www.chemspider.com/Chemical-Structure.2223645.html (accessed 17:54, Jul 27, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.83 (Adapted Stein & Brown method) Melting Pt (deg C): 319.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-017 (Modified Grain method) Subcooled liquid VP: 2.8E-014 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): 1.915 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.281E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -14.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7476 Biowin2 (Non-Linear Model) : 0.7795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8446 (months ) Biowin4 (Primary Survey Model) : 3.2925 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4848 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7896 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): 3.73E-012 Pa (2.8E-014 mm Hg) Log Koa (Koawin est ): 17.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04E+005 Octanol/air (Koa) model: 1.16E+005 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 = 103.3173 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.242 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 3.441E+005 Log Koc: 5.537 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 = 1.490 (BCF = 30.87) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 3.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.503E+013 hours (1.46E+012 days) Half-Life from Model Lake : 3.822E+014 hours (1.592E+013 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.00977 0.885 1000 Water 13.5 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.235 1.3e+004 0 Persistence Time: 2.06e+003 hr
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