ChemSpider 2D Image | 4-Methylumbelliferyl beta-D-mannoside | C16H18O8

4-Methylumbelliferyl β-D-mannoside

  • Molecular FormulaC16H18O8
  • Average mass338.309 Da
  • Monoisotopic mass338.100159 Da
  • ChemSpider ID168561

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 7-(β-D-mannopyranosyloxy)-4-methyl- [ACD/Index Name]
4-Methyl-2-oxo-2H-chromen-7-yl β-D-mannopyranoside [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-β-D-mannopyranosid [German] [ACD/IUPAC Name]
4-Methylumbelliferyl β-D-mannoside
67909-30-2 [RN]
MFCD00069855 [MDL number]
β-D-Mannopyranoside de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
[67909-30-2] [RN]
4-Methyl-7-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one
4-methyl-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
More...

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

nchembio.81-comp20 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 626.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 233.9±25.0 °C
    Index of Refraction: 1.641
    Molar Refractivity: 80.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.52
    ACD/LogD (pH 7.4): -0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.52
    Polar Surface Area: 126 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 73.1±3.0 dyne/cm
    Molar Volume: 222.2±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) =  -1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-015  (Modified Grain method)
    Subcooled liquid VP: 2.87E-013 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):  2.438e+005
       log Kow used: -1.79 (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 :   6.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.79  (KowWin est)
  Log Kaw used:  -13.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.4741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2143  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8337
   Biowin6 (MITI Non-Linear Model):   0.2541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8741
 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):  3.83E-011 Pa (2.87E-013 mm Hg)
  Log Koa (Koawin est  ): 11.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+004 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.8883 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.510 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: -1.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+012  hours   (6.946E+010 days)
    Half-Life from Model Lake : 1.819E+013  hours   (7.577E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0397          0.66         1000       
   Water     42.7            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 450 hr

    Click to predict properties on the Chemicalize site


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