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- Double-bond stereo
Ethyl (2E,6Z)-4-(dimethylamino)-8-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,6-dimethyl-2,6-octadienoate
O=C(OCC)\C(=C\C(N(C)C)C/C(=C\CO[Si](C(C)(C)C)(C)C)C)C
InChI=1S/C20H39NO3Si/c1-11-23-19(22)17(3)15-18(21(7)8)14-16(2)12-13-24-25(9,10)20(4,5)6/h12,15,18H,11,13-14H2,1-10H3/b16-12-,17-15+
OZPBRSSSBNZBOU-CMUNOCGMSA-N
CSID:9297330, http://www.chemspider.com/Chemical-Structure.9297330.html (accessed 01:41, Jul 4, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.88 (Adapted Stein & Brown method) Melting Pt (deg C): 98.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-005 (Modified Grain method) Subcooled liquid VP: 5.53E-005 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): 0.3755 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 175.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Methacrylates Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.399E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -4.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3566 Biowin2 (Non-Linear Model) : 0.1085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0556 (months ) Biowin4 (Primary Survey Model) : 3.1020 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0531 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4318 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): 0.00737 Pa (5.53E-005 mm Hg) Log Koa (Koawin est ): 10.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000407 Octanol/air (Koa) model: 0.0174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0145 Mackay model : 0.0315 Octanol/air (Koa) model: 0.582 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.6172 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 0.023 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.068E+004 Log Koc: 4.958 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.904 (BCF = 8018) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 3.29E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3423 hours (142.6 days) Half-Life from Model Lake : 3.751E+004 hours (1563 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.00478 0.373 1000 Water 3.1 1.44e+003 1000 Soil 37.4 2.88e+003 1000 Sediment 59.5 1.3e+004 0 Persistence Time: 3.72e+003 hr
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