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- Double-bond stereo
(5E)-3-Benzyl-5-(3-bromo-4-methoxybenzylidene)-2,4-imidazolidinedione
COc1ccc(cc1Br)/C=C/2\C(=O)N(C(=O)N2)Cc3ccccc3
InChI=1S/C18H15BrN2O3/c1-24-16-8-7-13(9-14(16)19)10-15-17(22)21(18(23)20-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,23)/b15-10+
ZNFMHGZLFKFHBO-XNTDXEJSSA-N
CSID:1020475, http://www.chemspider.com/Chemical-Structure.1020475.html (accessed 16:54, Apr 30, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.77 (Adapted Stein & Brown method) Melting Pt (deg C): 244.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-012 (Modified Grain method) Subcooled liquid VP: 5.07E-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): 0.4903 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.214E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -10.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7129 Biowin2 (Non-Linear Model) : 0.4699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1713 (months ) Biowin4 (Primary Survey Model) : 3.2176 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0612 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3084 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): 6.76E-008 Pa (5.07E-010 mm Hg) Log Koa (Koawin est ): 15.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.4 Octanol/air (Koa) model: 643 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5476 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.431E+004 Log Koc: 4.156 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 = 2.793 (BCF = 621.3) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 3.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.556E+009 hours (1.482E+008 days) Half-Life from Model Lake : 3.879E+010 hours (1.616E+009 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.00389 4.65 1000 Water 7.73 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 8.37 1.3e+004 0 Persistence Time: 3.04e+003 hr
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