Try beta.chemspider
4'-(4-Methoxy-2-nitrophenyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
COc1ccc(c(c1)[N+](=O)[O-])N2C(=O)C3C4C=CC(C3C2=O)C45CC5
InChI=1S/C18H16N2O5/c1-25-9-2-5-12(13(8-9)20(23)24)19-16(21)14-10-3-4-11(15(14)17(19)22)18(10)6-7-18/h2-5,8,10-11,14-15H,6-7H2,1H3
AGGPMPNSBTYTCT-UHFFFAOYSA-N
CSID:2145915, http://www.chemspider.com/Chemical-Structure.2145915.html (accessed 11:36, May 13, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.62 (Adapted Stein & Brown method) Melting Pt (deg C): 230.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-011 (Modified Grain method) Subcooled liquid VP: 2.85E-009 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): 65.52 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.203E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -7.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2285 Biowin2 (Non-Linear Model) : 0.0217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0072 (months ) Biowin4 (Primary Survey Model) : 3.1720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0984 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1293 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): 3.8E-007 Pa (2.85E-009 mm Hg) Log Koa (Koawin est ): 9.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89 Octanol/air (Koa) model: 0.00137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.0986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.9698 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.783 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2116 Log Koc: 3.326 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 = 0.782 (BCF = 6.056) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 3.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.959E+006 hours (1.233E+005 days) Half-Life from Model Lake : 3.228E+007 hours (1.345E+006 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0404 0.992 1000 Water 31 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 1.1e+003 hr
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