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5-(3-Furyl)-1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1-pentyn-3-one
O=C(C#C[Si](C)(C)C)CC(O[Si](C)(C)C)c1ccoc1
InChI=1S/C15H24O3Si2/c1-19(2,3)10-8-14(16)11-15(18-20(4,5)6)13-7-9-17-12-13/h7,9,12,15H,11H2,1-6H3
QXENLXSLQVPECF-UHFFFAOYSA-N
CSID:9056671, http://www.chemspider.com/Chemical-Structure.9056671.html (accessed 21:46, Apr 26, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.27 (Adapted Stein & Brown method) Melting Pt (deg C): 107.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000533 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): 4.81 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.005E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -4.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6075 Biowin2 (Non-Linear Model) : 0.1388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4949 (weeks-months) Biowin4 (Primary Survey Model) : 3.3804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0212 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2605 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): 0.0711 Pa (0.000533 mm Hg) Log Koa (Koawin est ): 8.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22E-005 Octanol/air (Koa) model: 9.51E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00152 Mackay model : 0.00337 Octanol/air (Koa) model: 0.00755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.2967 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 = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.574E+004 Log Koc: 4.197 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 = 2.327 (BCF = 212.3) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 5.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1917 hours (79.87 days) Half-Life from Model Lake : 2.106E+004 hours (877.4 days) Removal In Wastewater Treatment: Total removal: 26.99 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.67 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0653 1.52 1000 Water 17.2 900 1000 Soil 79.3 1.8e+003 1000 Sediment 3.44 8.1e+003 0 Persistence Time: 1.09e+003 hr
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