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2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-(3-methoxyphenyl)-2-(4-pyridinyl)ethanone
O=C(c1cccc(OC)c1)C(O[Si](C(C)(C)C)(C)C)c2ccncc2
InChI=1S/C20H27NO3Si/c1-20(2,3)25(5,6)24-19(15-10-12-21-13-11-15)18(22)16-8-7-9-17(14-16)23-4/h7-14,19H,1-6H3
FDHWRDIFYKHZHM-UHFFFAOYSA-N
CSID:8983584, http://www.chemspider.com/Chemical-Structure.8983584.html (accessed 02:54, Jul 8, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.44 (Adapted Stein & Brown method) Melting Pt (deg C): 153.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-007 (Modified Grain method) Subcooled liquid VP: 5.18E-006 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): 13.88 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 725.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.575E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3776 Biowin2 (Non-Linear Model) : 0.0257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9022 (months ) Biowin4 (Primary Survey Model) : 3.2146 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0540 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2787 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): 0.000691 Pa (5.18E-006 mm Hg) Log Koa (Koawin est ): 12.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00434 Octanol/air (Koa) model: 1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.258 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4480 E-12 cm3/molecule-sec Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.496E+004 Log Koc: 4.929 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 = 1.980 (BCF = 95.53) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.964E+006 hours (2.068E+005 days) Half-Life from Model Lake : 5.416E+007 hours (2.257E+006 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00115 12.6 1000 Water 7.53 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.74 1.3e+004 0 Persistence Time: 3.12e+003 hr
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