Trimethylsilyl pentadecanoate
CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C
InChI=1S/C18H38O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-21(2,3)4/h5-17H2,1-4H3
SHDTWSQDHLKGEO-UHFFFAOYSA-N
CSID:456720, http://www.chemspider.com/Chemical-Structure.456720.html (accessed 19:39, May 31, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.85 (Adapted Stein & Brown method) Melting Pt (deg C): 76.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-005 (Modified Grain method) Subcooled liquid VP: 0.00027 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): 0.0005214 log Kow used: 8.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011386 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 : 1.31E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.986E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.53 (KowWin est) Log Kaw used: 0.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7062 Biowin2 (Non-Linear Model) : 0.5951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8023 (weeks ) Biowin4 (Primary Survey Model) : 3.6629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4203 Biowin6 (MITI Non-Linear Model): 0.2901 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5379 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): 0.036 Pa (0.00027 mm Hg) Log Koa (Koawin est ): 7.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E-005 Octanol/air (Koa) model: 1.55E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.003 Mackay model : 0.00662 Octanol/air (Koa) model: 0.00124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6646 E-12 cm3/molecule-sec Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.205E+004 Log Koc: 4.716 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 = 1.211 (BCF = 16.26) log Kow used: 8.53 (estimated) Volatilization from Water: Henry LC: 0.131 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.818 hours Half-Life from Model Lake : 168.6 hours (7.023 days) Removal In Wastewater Treatment: Total removal: 94.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 93.01 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.465 14.5 1000 Water 3.74 360 1000 Soil 27.9 720 1000 Sediment 67.9 3.24e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight