ChemSpider 2D Image | Methyl 6-deoxy-2-O-methyl-alpha-L-galactofuranoside | C8H16O5

Methyl 6-deoxy-2-O-methyl-α-L-galactofuranoside

  • Molecular FormulaC8H16O5
  • Average mass192.210 Da
  • Monoisotopic mass192.099777 Da
  • ChemSpider ID2299791
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6-Désoxy-2-O-méthyl-α-L-galactofuranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 6-deoxy-2-O-methyl-α-L-galactofuranoside [ACD/IUPAC Name]
Methyl-6-desoxy-2-O-methyl-α-L-galactofuranosid [German] [ACD/IUPAC Name]
α-L-Galactofuranoside, methyl 6-deoxy-2-O-methyl- [ACD/Index Name]
131065-17-3 [RN]
Methyl 2-O-methylfucofuranoside
Methyl 2-O-methyl-α-β-L-fucofuranoside
MMFFS

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 320.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.1±6.0 kJ/mol
Flash Point: 147.4±27.9 °C
Index of Refraction: 1.479
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.35
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.35
Polar Surface Area: 68 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 159.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  2.115e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   2.68E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0686
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4673
   Biowin6 (MITI Non-Linear Model):   0.1306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0831
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 11.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5388 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.968E+009  hours   (2.487E+008 days)
    Half-Life from Model Lake : 6.511E+010  hours   (2.713E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.18e-006       5.64         1000       
   Water     37.7            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr




                    

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