Try beta.chemspider
4-[4-(2-Naphthyloxy)phenyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
c1ccc2cc(ccc2c1)Oc3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6
InChI=1S/C25H19NO3/c27-24-22-17-5-6-18(13-17)23(22)25(28)26(24)19-8-11-20(12-9-19)29-21-10-7-15-3-1-2-4-16(15)14-21/h1-12,14,17-18,22-23H,13H2
ZJPUBPDRVNYLRK-UHFFFAOYSA-N
CSID:2157525, http://www.chemspider.com/Chemical-Structure.2157525.html (accessed 00:45, Jul 9, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.39 (Adapted Stein & Brown method) Melting Pt (deg C): 263.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-013 (Modified Grain method) Subcooled liquid VP: 4.45E-011 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): 0.659 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.301E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -8.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6979 Biowin2 (Non-Linear Model) : 0.4602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2981 (weeks-months) Biowin4 (Primary Survey Model) : 3.3745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0551 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1449 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): 5.93E-009 Pa (4.45E-011 mm Hg) Log Koa (Koawin est ): 12.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 506 Octanol/air (Koa) model: 0.824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2439 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 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 : 1.331E+005 Log Koc: 5.124 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 = 2.710 (BCF = 512.5) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 1.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.834E+006 hours (2.431E+005 days) Half-Life from Model Lake : 6.364E+007 hours (2.652E+006 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0307 0.792 1000 Water 15.4 900 1000 Soil 74.8 1.8e+003 1000 Sediment 9.81 8.1e+003 0 Persistence Time: 1.19e+003 hr
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