- Double-bond stereo
1-[(Z)-2-Bromo-1-(4-ethoxycyclohexyl)-2-phenylvinyl]-4-ethoxybenzene
CCOc1ccc(cc1)/C(=C(/c2ccccc2)\Br)/C3CCC(CC3)OCC
InChI=1S/C24H29BrO2/c1-3-26-21-14-10-18(11-15-21)23(24(25)20-8-6-5-7-9-20)19-12-16-22(17-13-19)27-4-2/h5-11,14-15,19,22H,3-4,12-13,16-17H2,1-2H3/b24-23+
GEZLFPWZYFCGFZ-WCWDXBQESA-N
CSID:2301349, http://www.chemspider.com/Chemical-Structure.2301349.html (accessed 22:50, Mar 28, 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) = 7.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.66 (Adapted Stein & Brown method) Melting Pt (deg C): 183.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-007 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): 0.0003208 log Kow used: 7.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029254 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.953E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.96 (KowWin est) Log Kaw used: -5.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4096 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2344 (months ) Biowin4 (Primary Survey Model) : 3.3359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0055 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0331 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 13.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 6.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.4880 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.434 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 22.931999 E-17 cm3/molecule-sec Half-Life = 0.050 Days (at 7E11 mol/cm3) Half-Life = 1.199 Hrs Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.589E+005 Log Koc: 5.747 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 = 3.497 (BCF = 3139) log Kow used: 7.96 (estimated) Volatilization from Water: Henry LC: 8.57E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.416E+004 hours (590 days) Half-Life from Model Lake : 1.546E+005 hours (6443 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00822 0.846 1000 Water 1.4 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.72e+003 hr
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