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9-(Trimethylsilyl)-2,6-bis[(trimethylsilyl)oxy]-9H-purine
C[Si](C)(C)n1cnc2c1nc(nc2O[Si](C)(C)C)O[Si](C)(C)C
InChI=1S/C14H28N4O2Si3/c1-21(2,3)18-10-15-11-12(18)16-14(20-23(7,8)9)17-13(11)19-22(4,5)6/h10H,1-9H3
XGJGXMUBMBXZQP-UHFFFAOYSA-N
CSID:461887, http://www.chemspider.com/Chemical-Structure.461887.html (accessed 06:14, Jun 1, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.86 (Adapted Stein & Brown method) Melting Pt (deg C): 175.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-008 (Modified Grain method) Subcooled liquid VP: 2.57E-006 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): 0.168 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6356.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.041E-007 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) : 0.5720 Biowin2 (Non-Linear Model) : 0.0974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3845 (weeks-months) Biowin4 (Primary Survey Model) : 3.3158 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3727 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0245 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): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.3464 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.412E+004 Log Koc: 4.150 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 = 3.315 (BCF = 2067) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 2.04E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5509 hours (229.5 days) Half-Life from Model Lake : 6.026E+004 hours (2511 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.0364 1.27 1000 Water 9.72 900 1000 Soil 55.5 1.8e+003 1000 Sediment 34.8 8.1e+003 0 Persistence Time: 1.6e+003 hr
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