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- Double-bond stereo
4-{(1E)-1-[4-(2-Bromoethoxy)phenyl]-2-phenyl-1-buten-1-yl}phenol
CC/C(=C(/c1ccc(cc1)O)\c2ccc(cc2)OCCBr)/c3ccccc3
InChI=1S/C24H23BrO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17H2,1H3/b24-23+
CJOZMESSODTFHQ-WCWDXBQESA-N
CSID:5020488, http://www.chemspider.com/Chemical-Structure.5020488.html (accessed 15:55, May 21, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.17 (Adapted Stein & Brown method) Melting Pt (deg C): 213.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-011 (Modified Grain method) Subcooled liquid VP: 2.41E-009 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): 0.009487 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.403E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8756 Biowin2 (Non-Linear Model) : 0.0766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3128 (weeks-months) Biowin4 (Primary Survey Model) : 3.3940 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0644 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4299 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): 3.21E-007 Pa (2.41E-009 mm Hg) Log Koa (Koawin est ): 16.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34 Octanol/air (Koa) model: 5.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.1606 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1965.599854 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.840 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.027E+007 Log Koc: 7.012 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 = 4.659 (BCF = 4.56e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.105E+008 hours (4.605E+006 days) Half-Life from Model Lake : 1.206E+009 hours (5.024E+007 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00022 0.0139 1000 Water 2.18 900 1000 Soil 29.1 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3e+003 hr
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