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- 2 of 2 defined stereocentres
(2S,3S)-3-Methoxy-1-phenyl-6-(trimethylsilyl)-5-hexyn-2-ol
O[C@@H](Cc1ccccc1)[C@@H](OC)CC#C[Si](C)(C)C
InChI=1S/C16H24O2Si/c1-18-16(11-8-12-19(2,3)4)15(17)13-14-9-6-5-7-10-14/h5-7,9-10,15-17H,11,13H2,1-4H3/t15-,16-/m0/s1
KWBJKUQQWIPINE-HOTGVXAUSA-N
CSID:9544346, http://www.chemspider.com/Chemical-Structure.9544346.html (accessed 15:08, May 21, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.44 (Adapted Stein & Brown method) Melting Pt (deg C): 114.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-007 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 31.55 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.635E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -7.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6101 Biowin2 (Non-Linear Model) : 0.2989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6867 (weeks-months) Biowin4 (Primary Survey Model) : 3.5050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0126 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2932 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): 0.000771 Pa (5.78E-006 mm Hg) Log Koa (Koawin est ): 10.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00389 Octanol/air (Koa) model: 0.0171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.123 Mackay model : 0.237 Octanol/air (Koa) model: 0.578 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7374 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.014 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.18 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 383 Log Koc: 2.583 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 = 1.568 (BCF = 36.96) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.507E+005 hours (1.878E+004 days) Half-Life from Model Lake : 4.917E+006 hours (2.049E+005 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.0164 4.03 1000 Water 11.8 900 1000 Soil 86.5 1.8e+003 1000 Sediment 1.7 8.1e+003 0 Persistence Time: 1.74e+003 hr
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