Try beta.chemspider
- Double-bond stereo
Methyl (9Z)-12-(5-ethyltetrahydro-2-furanyl)-12-[(trimethylsilyl)oxy]-9-dodecenoate
CCC1CCC(O1)C(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C
InChI=1S/C22H42O4Si/c1-6-19-17-18-20(25-19)21(26-27(3,4)5)15-13-11-9-7-8-10-12-14-16-22(23)24-2/h11,13,19-21H,6-10,12,14-18H2,1-5H3/b13-11-
RJJPPIHXZVQKPE-QBFSEMIESA-N
CSID:4518455, http://www.chemspider.com/Chemical-Structure.4518455.html (accessed 17:57, May 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) = 7.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.64 (Adapted Stein & Brown method) Melting Pt (deg C): 137.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-007 (Modified Grain method) Subcooled liquid VP: 5.42E-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): 0.001395 log Kow used: 7.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36207 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 : 1.54E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.508E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.44 (KowWin est) Log Kaw used: -4.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3846 Biowin2 (Non-Linear Model) : 0.1190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4497 (weeks-months) Biowin4 (Primary Survey Model) : 3.4918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3442 Biowin6 (MITI Non-Linear Model): 0.0751 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1127 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): 0.000723 Pa (5.42E-006 mm Hg) Log Koa (Koawin est ): 11.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00415 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.13 Mackay model : 0.249 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7306 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.3306 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.159 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.085 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): 0.19 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.659E+004 Log Koc: 4.884 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.714 (BCF = 517.2) log Kow used: 7.44 (estimated) Volatilization from Water: Henry LC: 1.54E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 761.1 hours (31.71 days) Half-Life from Model Lake : 8471 hours (352.9 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0169 1.11 1000 Water 1.99 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight