- Double-bond stereo
- 3 of 3 defined stereocentres
({(1R,2S,3R)-3-[(Benzyloxy)methyl]-2-[(1E)-1-propen-1-yl]cyclopentyl}oxy)(triethyl)silane
CC[Si](CC)(CC)OC1CCC(C1C=CC)COCc2ccccc2
InChI=1S/C22H36O2Si/c1-5-12-21-20(18-23-17-19-13-10-9-11-14-19)15-16-22(21)24-25(6-2,7-3)8-4/h5,9-14,20-22H,6-8,15-18H2,1-4H3/b12-5+/t20-,21-,22+/m0/s1
IUUMQYMTUNSMGL-OJFMGHHGSA-N
CSID:9264862, http://www.chemspider.com/Chemical-Structure.9264862.html (accessed 07:46, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.95 (Adapted Stein & Brown method) Melting Pt (deg C): 129.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-007 (Modified Grain method) Subcooled liquid VP: 9.86E-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): 0.001603 log Kow used: 7.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.637E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.64 (KowWin est) Log Kaw used: -2.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3566 Biowin2 (Non-Linear Model) : 0.0231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4156 (weeks-months) Biowin4 (Primary Survey Model) : 3.3226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0854 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1705 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): 0.00131 Pa (9.86E-006 mm Hg) Log Koa (Koawin est ): 9.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 0.00195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0761 Mackay model : 0.154 Octanol/air (Koa) model: 0.135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.3902 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 106.9902 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.291 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.200 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): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.806E+005 Log Koc: 5.833 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 = 3.936 (BCF = 8626) log Kow used: 7.64 (estimated) Volatilization from Water: Henry LC: 0.000134 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.24 hours Half-Life from Model Lake : 270.9 hours (11.29 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0179 1.16 1000 Water 1.96 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.07e+003 hr
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