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- Double-bond stereo
Methyl (9Z)-12-(5-ethyltetrahydro-2-furanyl)-7,12-bis[(trimethylsilyl)oxy]-9-dodecenoate
CCC1CCC(O1)C(C/C=C\CC(CCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChI=1S/C25H50O5Si2/c1-9-21-19-20-23(28-21)24(30-32(6,7)8)17-14-13-16-22(29-31(3,4)5)15-11-10-12-18-25(26)27-2/h13-14,21-24H,9-12,15-20H2,1-8H3/b14-13-
HRUQWBXURLIKED-YPKPFQOOSA-N
CSID:4525884, http://www.chemspider.com/Chemical-Structure.4525884.html (accessed 18:00, Apr 23, 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) = 8.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.24 (Adapted Stein & Brown method) Melting Pt (deg C): 163.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-008 (Modified Grain method) Subcooled liquid VP: 7.23E-007 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): 6.172e-005 log Kow used: 8.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.854E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.37 (KowWin est) Log Kaw used: -4.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3426 Biowin2 (Non-Linear Model) : 0.0372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2548 (weeks-months) Biowin4 (Primary Survey Model) : 3.3646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0170 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3178 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): 9.64E-005 Pa (7.23E-007 mm Hg) Log Koa (Koawin est ): 13.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0311 Octanol/air (Koa) model: 4.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.529 Mackay model : 0.713 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.6700 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 135.2700 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.949 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.754E+005 Log Koc: 5.989 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.932 (BCF = 854.8) log Kow used: 8.37 (estimated) Volatilization from Water: Henry LC: 3.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3813 hours (158.9 days) Half-Life from Model Lake : 4.178E+004 hours (1741 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0152 1.03 1000 Water 1.9 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.12e+003 hr
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