Try beta.chemspider
4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl 4-bromobenzoate
c1cc(ccc1C(=O)Oc2ccc(cc2)N3C(=O)C4C5CC(C4C3=O)C=C5)Br
InChI=1S/C22H16BrNO4/c23-15-5-3-12(4-6-15)22(27)28-17-9-7-16(8-10-17)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h1-10,13-14,18-19H,11H2
VFZGYPZJSIBRAD-UHFFFAOYSA-N
CSID:2199268, http://www.chemspider.com/Chemical-Structure.2199268.html (accessed 01:54, Jun 5, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.92 (Adapted Stein & Brown method) Melting Pt (deg C): 256.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-013 (Modified Grain method) Subcooled liquid VP: 1.06E-010 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): 3.693 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.06226 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.950E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -8.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6027 Biowin2 (Non-Linear Model) : 0.3072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2348 (months ) Biowin4 (Primary Survey Model) : 3.2909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0664 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1352 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): 1.41E-008 Pa (1.06E-010 mm Hg) Log Koa (Koawin est ): 11.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 212 Octanol/air (Koa) model: 0.0948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.5592 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.593 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 : 1.278E+004 Log Koc: 4.106 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.752E+000 L/mol-sec Kb Half-Life at pH 8: 2.915 days Kb Half-Life at pH 7: 29.146 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.716 (BCF = 52.01) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 8.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.404E+007 hours (5.85E+005 days) Half-Life from Model Lake : 1.532E+008 hours (6.382E+006 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.0275 0.961 1000 Water 15.2 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.534 1.3e+004 0 Persistence Time: 1.59e+003 hr
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