ChemSpider 2D Image | MFCD00051218 | C16H18O7

MFCD00051218

  • Molecular FormulaC16H18O7
  • Average mass322.310 Da
  • Monoisotopic mass322.105255 Da
  • ChemSpider ID149787

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

259-098-0 [EINECS]
2H-1-Benzopyran-2-one, 7-[(6-deoxy-α-L-galactopyranosyl)oxy]-4-methyl- [ACD/Index Name]
4-Methyl-2-oxo-2H-chromen-7-yl 6-deoxy-α-L-galactopyranoside [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-6-desoxy-α-L-galactopyranosid [German] [ACD/IUPAC Name]
4-Methyl-7-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one
4-Methylumbelliferyl a-L-fucopyranoside
54322-38-2 [RN]
6-Désoxy-α-L-galactopyranoside de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
7-((6-Deoxy-α-L-galactopyranosyl)oxy)-4-methyl-2H-1-benzopyran-2-one
MFCD00051218
More...

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

8160514 [DBID]
M8527_SIGMA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 565.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 211.3±23.6 °C
    Index of Refraction: 1.621
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 43.92
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 43.92
    Polar Surface Area: 105 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 223.6±3.0 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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-014  (Modified Grain method)
    Subcooled liquid VP: 8.03E-012 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):  2.137e+004
       log Kow used: -0.44 (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:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5497
   Biowin2 (Non-Linear Model)     :   0.2701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0897  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9805  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6711
   Biowin6 (MITI Non-Linear Model):   0.1162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6357
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E-009 Pa (8.03E-012 mm Hg)
  Log Koa (Koawin est  ): 11.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+003 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.5468 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.146 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.939E+010  hours   (2.474E+009 days)
    Half-Life from Model Lake : 6.478E+011  hours   (2.699E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0374          0.673        1000       
   Water     42.2            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 459 hr

    Click to predict properties on the Chemicalize site


    Advertisement