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4-(3-Bromophenyl)-10-isopropylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CC(=C1C2C=CC1C3C2C(=O)N(C3=O)c4cccc(c4)Br)C
InChI=1S/C18H16BrNO2/c1-9(2)14-12-6-7-13(14)16-15(12)17(21)20(18(16)22)11-5-3-4-10(19)8-11/h3-8,12-13,15-16H,1-2H3
QFKKOOAREIAMNX-UHFFFAOYSA-N
CSID:2132731, http://www.chemspider.com/Chemical-Structure.2132731.html (accessed 05:40, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.19 (Adapted Stein & Brown method) Melting Pt (deg C): 215.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-010 (Modified Grain method) Subcooled liquid VP: 2.03E-008 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): 6.17 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -5.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4667 Biowin2 (Non-Linear Model) : 0.0228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2715 (weeks-months) Biowin4 (Primary Survey Model) : 3.1774 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0910 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3060 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): 2.71E-006 Pa (2.03E-008 mm Hg) Log Koa (Koawin est ): 8.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 0.000165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.013 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.4041 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 140.000000 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.787 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6436 Log Koc: 3.809 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 = 1.962 (BCF = 91.53) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.056E+004 hours (439.8 days) Half-Life from Model Lake : 1.153E+005 hours (4805 days) Removal In Wastewater Treatment: Total removal: 12.16 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0078 0.172 1000 Water 18.2 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.2 8.1e+003 0 Persistence Time: 1.05e+003 hr
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