Try beta.chemspider
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
COc1cc(ccc1NC(=O)CCN2C(=O)C3C4CC(C3C2=O)C=C4)[N+](=O)[O-]
InChI=1S/C19H19N3O6/c1-28-14-9-12(22(26)27)4-5-13(14)20-15(23)6-7-21-18(24)16-10-2-3-11(8-10)17(16)19(21)25/h2-5,9-11,16-17H,6-8H2,1H3,(H,20,23)
HEPRUBLURQSPOQ-UHFFFAOYSA-N
CSID:2198933, http://www.chemspider.com/Chemical-Structure.2198933.html (accessed 08:16, Apr 30, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.67 (Adapted Stein & Brown method) Melting Pt (deg C): 283.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-015 (Modified Grain method) Subcooled liquid VP: 3.23E-012 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): 142.4 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.585E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -16.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6011 Biowin2 (Non-Linear Model) : 0.4918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0656 (months ) Biowin4 (Primary Survey Model) : 3.4659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0943 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1910 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): 4.31E-010 Pa (3.23E-012 mm Hg) Log Koa (Koawin est ): 17.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E+003 Octanol/air (Koa) model: 9.55E+004 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 = 103.2883 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.243 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 : 8924 Log Koc: 3.951 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 = 0.231 (BCF = 1.703) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+015 hours (4.695E+013 days) Half-Life from Model Lake : 1.229E+016 hours (5.122E+014 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 5.78e-006 0.885 1000 Water 40.2 1.44e+003 1000 Soil 59.7 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.35e+003 hr
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