Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,3S,5S)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-hydroxycyclohexyl acetate
O=C(O[C@H]1C[C@@H](O[Si](C)(C(C)(C)C)C)C[C@@H](O)C1)C
InChI=1S/C14H28O4Si/c1-10(15)17-12-7-11(16)8-13(9-12)18-19(5,6)14(2,3)4/h11-13,16H,7-9H2,1-6H3/t11-,12+,13-/m0/s1
HQZZZBAXPMRXNA-XQQFMLRXSA-N
CSID:9464212, http://www.chemspider.com/Chemical-Structure.9464212.html (accessed 09:00, May 14, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.42 (Adapted Stein & Brown method) Melting Pt (deg C): 93.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-006 (Modified Grain method) Subcooled liquid VP: 2.15E-005 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): 57.62 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11963 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 : 5.99E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.076E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -6.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7592 Biowin2 (Non-Linear Model) : 0.9158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6498 (weeks-months) Biowin4 (Primary Survey Model) : 3.6365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5254 Biowin6 (MITI Non-Linear Model): 0.1802 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0873 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 10.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.00252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.168 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0946 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.369 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 209 Log Koc: 2.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.920 (BCF = 83.12) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 5.99E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.66E+005 hours (6917 days) Half-Life from Model Lake : 1.811E+006 hours (7.547E+004 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0394 6.74 1000 Water 12.7 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.726 8.1e+003 0 Persistence Time: 1.66e+003 hr
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