- Double-bond stereo
- 1 of 1 defined stereocentres
(2S,3Z)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-octadecen-2-ol
O[C@@H](\C=C/CCCCCCCCCCCCCC)CO[Si](C(C)(C)C)(C)C
InChI=1S/C24H50O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-26-27(5,6)24(2,3)4/h20-21,23,25H,7-19,22H2,1-6H3/b21-20-/t23-/m0/s1
LTJJUOMUZXKTRK-FBBFKJPPSA-N
CSID:9200929, http://www.chemspider.com/Chemical-Structure.9200929.html (accessed 07:35, Apr 20, 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) = 9.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.31 (Adapted Stein & Brown method) Melting Pt (deg C): 145.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-009 (Modified Grain method) Subcooled liquid VP: 5.72E-008 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): 4.318e-005 log Kow used: 9.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.204E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.80 (KowWin est) Log Kaw used: -2.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6409 Biowin2 (Non-Linear Model) : 0.1954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months) Biowin4 (Primary Survey Model) : 3.5175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4106 Biowin6 (MITI Non-Linear Model): 0.1830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1096 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): 7.63E-006 Pa (5.72E-008 mm Hg) Log Koa (Koawin est ): 12.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.393 Octanol/air (Koa) model: 0.252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.934 Mackay model : 0.969 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.7090 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 98.3090 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.415 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.306 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): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.232E+005 Log Koc: 5.859 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 = 0.500 (BCF = 3.162) log Kow used: 9.80 (estimated) Volatilization from Water: Henry LC: 0.00015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.832 hours Half-Life from Model Lake : 274.7 hours (11.45 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0174 1.21 1000 Water 1.88 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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