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- Double-bond stereo
4-Bromo-2-[(E)-{[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]imino}methyl]-6-methoxyphenol
COc1cc(cc(c1O)/C=N/c2ccc(c(c2)O)c3nc4cc(ccc4o3)Cl)Br
InChI=1S/C21H14BrClN2O4/c1-28-19-7-12(22)6-11(20(19)27)10-24-14-3-4-15(17(26)9-14)21-25-16-8-13(23)2-5-18(16)29-21/h2-10,26-27H,1H3/b24-10+
JKGSTMOBZPWKEQ-YSURURNPSA-N
CSID:17957370, http://www.chemspider.com/Chemical-Structure.17957370.html (accessed 09:00, May 1, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.18 (Adapted Stein & Brown method) Melting Pt (deg C): 257.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-015 (Modified Grain method) Subcooled liquid VP: 7.88E-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): 0.1803 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.882E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -17.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5928 Biowin2 (Non-Linear Model) : 0.0340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8644 (months ) Biowin4 (Primary Survey Model) : 3.0019 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1441 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0367 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): 1.05E-010 Pa (7.88E-013 mm Hg) Log Koa (Koawin est ): 22.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86E+004 Octanol/air (Koa) model: 4.06E+009 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 = 44.6910 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.872 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.468E+007 Log Koc: 7.392 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 = 2.819 (BCF = 659.5) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 1.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.002E+015 hours (2.917E+014 days) Half-Life from Model Lake : 7.638E+016 hours (3.183E+015 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 1.36e-006 5.74 1000 Water 5.8 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 21.5 1.3e+004 0 Persistence Time: 3.62e+003 hr
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