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- Double-bond stereo
(4E)-1-Allyl-5-(4-bromophenyl)-4-[(4-bromophenyl)(hydroxy)methylene]-2,3-pyrrolidinedione
C=CCN1C(/C(=C(/c2ccc(cc2)Br)\O)/C(=O)C1=O)c3ccc(cc3)Br
InChI=1S/C20H15Br2NO3/c1-2-11-23-17(12-3-7-14(21)8-4-12)16(19(25)20(23)26)18(24)13-5-9-15(22)10-6-13/h2-10,17,24H,1,11H2/b18-16+
LFLZZROCLIIALI-FBMGVBCBSA-N
CSID:4753900, http://www.chemspider.com/Chemical-Structure.4753900.html (accessed 00:13, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.76 (Adapted Stein & Brown method) Melting Pt (deg C): 251.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-015 (Modified Grain method) Subcooled liquid VP: 5.12E-013 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): 0.2274 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.887E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -15.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6686 Biowin2 (Non-Linear Model) : 0.0351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9785 (months ) Biowin4 (Primary Survey Model) : 3.1872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0379 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5240 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): 6.83E-011 Pa (5.12E-013 mm Hg) Log Koa (Koawin est ): 19.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+004 Octanol/air (Koa) model: 8.67E+006 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 = 91.4910 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.403 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.849999 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.852 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 : 1168 Log Koc: 3.067 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 = 2.586 (BCF = 385.3) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.914E+013 hours (4.131E+012 days) Half-Life from Model Lake : 1.082E+015 hours (4.506E+013 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000172 1.12 1000 Water 8.13 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.68 1.3e+004 0 Persistence Time: 2.99e+003 hr
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