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1-{2-(2-Methyl-1-propen-1-yl)-6-[2-(trimethylsilyl)ethyl]phenyl}ethanone
CC(=Cc1cccc(c1C(=O)C)CC[Si](C)(C)C)C
InChI=1S/C17H26OSi/c1-13(2)12-16-9-7-8-15(17(16)14(3)18)10-11-19(4,5)6/h7-9,12H,10-11H2,1-6H3
JRUFDVLCEQUZLO-UHFFFAOYSA-N
CSID:13101429, http://www.chemspider.com/Chemical-Structure.13101429.html (accessed 19:07, May 16, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.66 (Adapted Stein & Brown method) Melting Pt (deg C): 90.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-005 (Modified Grain method) Subcooled liquid VP: 0.000273 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): 0.05242 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0088061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.375E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -2.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6784 Biowin2 (Non-Linear Model) : 0.3176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4953 (weeks-months) Biowin4 (Primary Survey Model) : 3.3610 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0403 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4889 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): 0.0364 Pa (0.000273 mm Hg) Log Koa (Koawin est ): 9.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-005 Octanol/air (Koa) model: 0.000319 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00297 Mackay model : 0.00655 Octanol/air (Koa) model: 0.0249 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.2877 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.361 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.009E+004 Log Koc: 4.004 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 = 3.434 (BCF = 2717) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 5.43E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 19.55 hours Half-Life from Model Lake : 352.2 hours (14.68 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.58 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00503 0.278 1000 Water 2.71 900 1000 Soil 31.6 1.8e+003 1000 Sediment 65.7 8.1e+003 0 Persistence Time: 2.74e+003 hr
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