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- Double-bond stereo
(1E)-5-[4-(Benzyloxy)phenyl]-5-hydroxy-1-iodo-1-penten-3-one
I[C@H]=CC(=O)CC(O)c2ccc(OCc1ccccc1)cc2
InChI=1S/C18H17IO3/c19-11-10-16(20)12-18(21)15-6-8-17(9-7-15)22-13-14-4-2-1-3-5-14/h1-11,18,21H,12-13H2/b11-10+
UITVWBYOWBOMOC-ZHACJKMWSA-N
CSID:9387026, http://www.chemspider.com/Chemical-Structure.9387026.html (accessed 05:45, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.84 (Adapted Stein & Brown method) Melting Pt (deg C): 177.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-011 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 8.395 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.359E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -11.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9788 Biowin2 (Non-Linear Model) : 0.8726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3984 (weeks-months) Biowin4 (Primary Survey Model) : 3.4480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0420 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0190 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): 2.71E-007 Pa (2.03E-009 mm Hg) Log Koa (Koawin est ): 15.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 339 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.1000 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 78.8784 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec [Trans-] Half-Life = 93.551 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 46.775 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 785.6 Log Koc: 2.895 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 = 1.374 (BCF = 23.65) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 6.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.924E+010 hours (8.015E+008 days) Half-Life from Model Lake : 2.098E+011 hours (8.743E+009 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.00024 3.32 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.92 8.1e+003 0 Persistence Time: 1.84e+003 hr
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