Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4R)-4-Methyl-1-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}-5-hexen-3-ol
O(CC[C@@H](O)[C@@H](\C=C)C)[Si](c1ccccc1)(c2ccccc2)C(C)(C)C
InChI=1S/C23H32O2Si/c1-6-19(2)22(24)17-18-25-26(23(3,4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h6-16,19,22,24H,1,17-18H2,2-5H3/t19-,22-/m1/s1
SKDNOBZBAVGGTN-DENIHFKCSA-N
CSID:8842100, http://www.chemspider.com/Chemical-Structure.8842100.html (accessed 10:29, Jun 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.33 (Adapted Stein & Brown method) Melting Pt (deg C): 152.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-009 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 0.02247 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.123E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -6.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8030 Biowin2 (Non-Linear Model) : 0.6830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3765 (weeks-months) Biowin4 (Primary Survey Model) : 3.3017 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0558 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7019 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): 5.07E-006 Pa (3.8E-008 mm Hg) Log Koa (Koawin est ): 12.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.592 Octanol/air (Koa) model: 1.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6963 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.347 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.548E+005 Log Koc: 5.658 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 = 3.913 (BCF = 8192) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 2.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.253E+004 hours (2189 days) Half-Life from Model Lake : 5.732E+005 hours (2.388E+004 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.0484 3.9 1000 Water 2.19 900 1000 Soil 31.5 1.8e+003 1000 Sediment 66.2 8.1e+003 0 Persistence Time: 3.12e+003 hr
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