Try beta.chemspider
- 2 of 2 defined stereocentres
[(4S,5S)-2,2-Dimethyl-5-{[(triisopropylsilyl)oxy]methyl}-1,3-dioxolan-4-yl]methanol
OC[C@@H]1OC(O[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C)(C)C
InChI=1S/C16H34O4Si/c1-11(2)21(12(3)4,13(5)6)18-10-15-14(9-17)19-16(7,8)20-15/h11-15,17H,9-10H2,1-8H3/t14-,15-/m0/s1
YBJGPRBLTPGEHI-GJZGRUSLSA-N
CSID:9035410, http://www.chemspider.com/Chemical-Structure.9035410.html (accessed 08:41, Jul 27, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.91 (Adapted Stein & Brown method) Melting Pt (deg C): 104.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method) Subcooled liquid VP: 8.32E-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): 1.069 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1239.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.450E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -6.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1240 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4258 (weeks-months) Biowin4 (Primary Survey Model) : 3.3447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0288 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8831 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): 0.00111 Pa (8.32E-006 mm Hg) Log Koa (Koawin est ): 12.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0027 Octanol/air (Koa) model: 0.327 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.089 Mackay model : 0.178 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4430 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.81 Log Koc: 1.661 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 = 3.323 (BCF = 2102) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 3.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.426E+005 hours (1.428E+004 days) Half-Life from Model Lake : 3.738E+006 hours (1.557E+005 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.0168 6.05 1000 Water 7.27 900 1000 Soil 66.2 1.8e+003 1000 Sediment 26.5 8.1e+003 0 Persistence Time: 2.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight