Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
(5R,6Z,8R)-12-[(Triisopropylsilyl)oxy]-6-tridecene-5,8-diol
O[C@@H](\C=C/[C@H](O)CCCC)CCCC(O[Si](C(C)C)(C(C)C)C(C)C)C
InChI=1S/C22H46O3Si/c1-9-10-13-21(23)15-16-22(24)14-11-12-20(8)25-26(17(2)3,18(4)5)19(6)7/h15-24H,9-14H2,1-8H3/b16-15-/t20?,21-,22-/m1/s1
BLURPVMTRDANNW-VEVKINEVSA-N
CSID:9276255, http://www.chemspider.com/Chemical-Structure.9276255.html (accessed 19:32, May 5, 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.42 (Adapted Stein & Brown method) Melting Pt (deg C): 123.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-009 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 0.00145 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1788 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 : 3.12E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.372E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -3.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9893 Biowin2 (Non-Linear Model) : 0.8316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9629 (weeks ) Biowin4 (Primary Survey Model) : 3.8178 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1079 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8389 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): 4.99E-006 Pa (3.74E-008 mm Hg) Log Koa (Koawin est ): 11.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.602 Octanol/air (Koa) model: 0.0608 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.829 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.8935 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 111.4935 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.235 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.151 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): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.009E+004 Log Koc: 4.004 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 = 4.122 (BCF = 1.324e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 3.12E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 371 hours (15.46 days) Half-Life from Model Lake : 4212 hours (175.5 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0415 1.14 1000 Water 3.86 360 1000 Soil 29 720 1000 Sediment 67.1 3.24e+003 0 Persistence Time: 1.24e+003 hr
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