N-(Trimethylsilyl)-N-(2-{1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)acetamide
CC(=O)N(CCc1cn(c2c1cc(cc2)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C
InChI=1S/C21H38N2O2Si3/c1-17(24)22(26(2,3)4)14-13-18-16-23(27(5,6)7)21-12-11-19(15-20(18)21)25-28(8,9)10/h11-12,15-16H,13-14H2,1-10H3
SDTXWHNOKGNTER-UHFFFAOYSA-N
CSID:543641, http://www.chemspider.com/Chemical-Structure.543641.html (accessed 13:36, Sep 21, 2023)
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) = 7.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.91 (Adapted Stein & Brown method) Melting Pt (deg C): 182.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-009 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 0.0009854 log Kow used: 7.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01441 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.249E-006 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) : 0.5952 Biowin2 (Non-Linear Model) : 0.0699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1635 (months ) Biowin4 (Primary Survey Model) : 3.1519 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5507 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4372 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): 5.24E-005 Pa (3.93E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0573 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.674 Mackay model : 0.821 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3074 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.421E+006 Log Koc: 6.384 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 = 4.333 (BCF = 2.153e+004) log Kow used: 7.35 (estimated) Volatilization from Water: Henry LC: 5.25E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 234.7 hours (9.781 days) Half-Life from Model Lake : 2736 hours (114 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.0113 1.15 1000 Water 1.47 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.67e+003 hr
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