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Trimethylsilyl 4-[1-(trimethylsilyl)-1H-indol-3-yl]butanoate
C[Si](C)(C)n1cc(c2c1cccc2)CCCC(=O)O[Si](C)(C)C
InChI=1S/C18H29NO2Si2/c1-22(2,3)19-14-15(16-11-7-8-12-17(16)19)10-9-13-18(20)21-23(4,5)6/h7-8,11-12,14H,9-10,13H2,1-6H3
IDHDOSYAEAFHDX-UHFFFAOYSA-N
CSID:529106, http://www.chemspider.com/Chemical-Structure.529106.html (accessed 22:47, 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) = 7.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.77 (Adapted Stein & Brown method) Melting Pt (deg C): 137.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-006 (Modified Grain method) Subcooled liquid VP: 1.84E-005 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): 0.004359 log Kow used: 7.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6367 Biowin2 (Non-Linear Model) : 0.2058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3562 (weeks-months) Biowin4 (Primary Survey Model) : 3.2777 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2353 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1883 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): 0.00245 Pa (1.84E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0423 Mackay model : 0.0891 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8156 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.116E+005 Log Koc: 5.048 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 = 4.507 (BCF = 3.211e+004) log Kow used: 7.22 (estimated) Volatilization from Water: Henry LC: 0.000142 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.609 hours Half-Life from Model Lake : 261.2 hours (10.88 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.02 1.26 1000 Water 2.05 900 1000 Soil 28.8 1.8e+003 1000 Sediment 69.1 8.1e+003 0 Persistence Time: 3.01e+003 hr
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