Try beta.chemspider
- 3 of 3 defined stereocentres
6-S-Benzyl-2,3,5-trideoxy-4-O-[dimethyl(2-methyl-2-propanyl)silyl]-2-methyl-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-6-thio-L-lyxo-hexonic acid
C[C@H](C[C@@H]([C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O
InChI=1S/C25H43NO5SSi/c1-18(22(27)28)15-21(31-33(8,9)25(5,6)7)20(26-23(29)30-24(2,3)4)17-32-16-19-13-11-10-12-14-19/h10-14,18,20-21H,15-17H2,1-9H3,(H,26,29)(H,27,28)/t18-,20+,21+/m1/s1
TXVDYOYZLQJLNU-GIVPXCGWSA-N
CSID:10021116, http://www.chemspider.com/Chemical-Structure.10021116.html (accessed 21:05, Jul 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.54 (Adapted Stein & Brown method) Melting Pt (deg C): 225.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-011 (Modified Grain method) Subcooled liquid VP: 5.81E-009 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): 0.002039 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Silanes (alkoxy)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -12.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4230 Biowin2 (Non-Linear Model) : 0.0170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0148 (months ) Biowin4 (Primary Survey Model) : 3.4068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5599 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0736 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): 7.75E-007 Pa (5.81E-009 mm Hg) Log Koa (Koawin est ): 19.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87 Octanol/air (Koa) model: 2.03E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.6003 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.095E+005 Log Koc: 5.707 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 2.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.733E+011 hours (1.972E+010 days) Half-Life from Model Lake : 5.163E+012 hours (2.151E+011 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 1.4e-006 3.64 1000 Water 1.3 1.44e+003 1000 Soil 43.1 2.88e+003 1000 Sediment 55.6 1.3e+004 0 Persistence Time: 6.1e+003 hr
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