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- Double-bond stereo
(5E)-3-(4-Bromobenzyl)-5-(4-hydroxy-3-methoxybenzylidene)-2,4-imidazolidinedione
COc1cc(ccc1O)/C=C/2\C(=O)N(C(=O)N2)Cc3ccc(cc3)Br
InChI=1S/C18H15BrN2O4/c1-25-16-9-12(4-7-15(16)22)8-14-17(23)21(18(24)20-14)10-11-2-5-13(19)6-3-11/h2-9,22H,10H2,1H3,(H,20,24)/b14-8+
XJYYFKIMUPQPRK-RIYZIHGNSA-N
CSID:4860562, http://www.chemspider.com/Chemical-Structure.4860562.html (accessed 01:05, Jul 6, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.60 (Adapted Stein & Brown method) Melting Pt (deg C): 260.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-014 (Modified Grain method) Subcooled liquid VP: 4.89E-012 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): 1.661 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.153E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -14.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6930 Biowin2 (Non-Linear Model) : 0.2247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1703 (months ) Biowin4 (Primary Survey Model) : 3.2293 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0528 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2664 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): 6.52E-010 Pa (4.89E-012 mm Hg) Log Koa (Koawin est ): 18.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.6E+003 Octanol/air (Koa) model: 1.12E+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 = 53.6466 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.393 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 Reaction With Nitrate Radicals May Be Important! 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 : 2.318E+004 Log Koc: 4.365 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 = 2.226 (BCF = 168.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 3.37E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.489E+013 hours (1.454E+012 days) Half-Life from Model Lake : 3.806E+014 hours (1.586E+013 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 5.16e-005 3.5 1000 Water 8.75 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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