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2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-cyclohexen-1-one
O=C1C(\O[Si](C(C)(C)C)(C)C)=C/CCC1
InChI=1S/C12H22O2Si/c1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13/h9H,6-8H2,1-5H3
QOWHMUWLHGVKAT-UHFFFAOYSA-N
CSID:9921043, http://www.chemspider.com/Chemical-Structure.9921043.html (accessed 17:15, Jul 6, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.88 (Adapted Stein & Brown method) Melting Pt (deg C): 60.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00417 (Modified Grain method) Subcooled liquid VP: 0.00903 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): 25.43 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1212.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.885E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -1.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4627 Biowin2 (Non-Linear Model) : 0.0845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4643 (weeks-months) Biowin4 (Primary Survey Model) : 3.3454 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2914 Biowin6 (MITI Non-Linear Model): 0.1254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7215 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): 1.2 Pa (0.00903 mm Hg) Log Koa (Koawin est ): 5.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E-006 Octanol/air (Koa) model: 3.7E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9E-005 Mackay model : 0.000199 Octanol/air (Koa) model: 2.96E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5019 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.501 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 909.9 Log Koc: 2.959 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 = 2.093 (BCF = 123.8) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 0.000692 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.808 hours Half-Life from Model Lake : 156.8 hours (6.533 days) Removal In Wastewater Treatment: Total removal: 34.17 percent Total biodegradation: 0.17 percent Total sludge adsorption: 14.53 percent Total to Air: 19.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.247 2.67 1000 Water 11.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.11 8.1e+003 0 Persistence Time: 831 hr
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