Try beta.chemspider
- Double-bond stereo
Ethyl (2E)-5-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-pentenoate
CCOC(=O)/C=C/CCO[Si](C)(C)C(C)(C)C
InChI=1S/C13H26O3Si/c1-7-15-12(14)10-8-9-11-16-17(5,6)13(2,3)4/h8,10H,7,9,11H2,1-6H3/b10-8+
YJTKYXDVMNVKEC-CSKARUKUSA-N
CSID:4579580, http://www.chemspider.com/Chemical-Structure.4579580.html (accessed 13:30, Jun 28, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.27 (Adapted Stein & Brown method) Melting Pt (deg C): 38.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00704 (Modified Grain method) Subcooled liquid VP: 0.00932 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): 3.085 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 464.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.760E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -2.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6148 Biowin2 (Non-Linear Model) : 0.8449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5562 (weeks-months) Biowin4 (Primary Survey Model) : 3.5504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5177 Biowin6 (MITI Non-Linear Model): 0.3480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1272 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): 1.24 Pa (0.00932 mm Hg) Log Koa (Koawin est ): 6.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E-006 Octanol/air (Koa) model: 1.42E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.72E-005 Mackay model : 0.000193 Octanol/air (Koa) model: 0.000113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.4795 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 35.1395 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2577 Log Koc: 3.411 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.760 (BCF = 575.7) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 0.000131 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.825 hours Half-Life from Model Lake : 231.1 hours (9.628 days) Removal In Wastewater Treatment: Total removal: 57.21 percent Total biodegradation: 0.50 percent Total sludge adsorption: 54.08 percent Total to Air: 2.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.364 6.79 1000 Water 11.5 900 1000 Soil 79.7 1.8e+003 1000 Sediment 8.43 8.1e+003 0 Persistence Time: 1.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight