Try beta.chemspider
- 4 of 5 defined stereocentres
Methyl (5xi,6R)-1-O-benzyl-3-deoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-O-(oxomethylene)-beta-L-glycero-hex-2-ulopyranoside
CC1(OC[C@@H](O1)[C@@H]2C3[C@@H](C[C@@](O2)(COCc4ccccc4)OC)OC(=O)O3)C
InChI=1S/C20H26O8/c1-19(2)24-11-15(27-19)17-16-14(25-18(21)26-16)9-20(22-3,28-17)12-23-10-13-7-5-4-6-8-13/h4-8,14-17H,9-12H2,1-3H3/t14-,15-,16?,17-,20-/m1/s1
VSGQSSYJRMFXAE-ZTYJXQELSA-N
CSID:130519, http://www.chemspider.com/Chemical-Structure.130519.html (accessed 13:27, Jun 3, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.66 (Adapted Stein & Brown method) Melting Pt (deg C): 239.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-012 (Modified Grain method) Subcooled liquid VP: 9.82E-010 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): 92.24 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 569.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.684E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -12.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4168 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8820 (months ) Biowin4 (Primary Survey Model) : 2.9280 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1934 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6799 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): 1.31E-007 Pa (9.82E-010 mm Hg) Log Koa (Koawin est ): 14.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.9 Octanol/air (Koa) model: 122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1438 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.703 (BCF = 5.042) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 3.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.567E+011 hours (1.486E+010 days) Half-Life from Model Lake : 3.891E+012 hours (1.621E+011 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 3.71e-005 3.37 1000 Water 27.2 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight