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Trimethylsilyl 6-[(2-methoxybenzoyl)amino]hexanoate
O=C(O[Si](C)(C)C)CCCCCNC(=O)c1ccccc1OC
InChI=1S/C17H27NO4Si/c1-21-15-11-8-7-10-14(15)17(20)18-13-9-5-6-12-16(19)22-23(2,3)4/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,18,20)
PJRRPQPGRAEAQD-UHFFFAOYSA-N
CSID:8863698, http://www.chemspider.com/Chemical-Structure.8863698.html (accessed 13:29, Jul 3, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.33 (Adapted Stein & Brown method) Melting Pt (deg C): 185.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method) Subcooled liquid VP: 5.41E-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): 0.9316 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.531 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 : 3.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.482E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -8.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9289 Biowin2 (Non-Linear Model) : 0.9591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3410 (weeks-months) Biowin4 (Primary Survey Model) : 3.6434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3115 Biowin6 (MITI Non-Linear Model): 0.0909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1238 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): 7.21E-005 Pa (5.41E-007 mm Hg) Log Koa (Koawin est ): 13.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0416 Octanol/air (Koa) model: 5.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.6 Mackay model : 0.769 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.6867 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1642 Log Koc: 3.215 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 = 2.815 (BCF = 652.6) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 3.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.696E+007 hours (1.123E+006 days) Half-Life from Model Lake : 2.941E+008 hours (1.225E+007 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.00082 7.19 1000 Water 9.86 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.48 8.1e+003 0 Persistence Time: 2.01e+003 hr
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