ChemSpider 2D Image | Melibiose | C12H22O11

Melibiose

  • Molecular FormulaC12H22O11
  • Average mass342.297 Da
  • Monoisotopic mass342.116211 Da
  • ChemSpider ID4573715
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

209-568-6 [EINECS]
6-O-a-D-Galactopyranosyl-D-glucose
6-O-α-D-Galactopyranosyl-D-glucose [ACD/IUPAC Name]
6-O-α-D-Galactopyranosyl-D-glucose [German] [ACD/IUPAC Name]
6-O-α-D-Galactopyranosyl-D-glucose [French] [ACD/IUPAC Name]
D-(+)-Melibiose
D-Glucose, 6-O-α-D-galactopyranosyl- [ACD/Index Name]
D-Glucose, 6-O-α-D-galactopyranosyl-
D-Melibiose anhydrous
Melibiose [Wiki]
More...

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

93360 [DBID]
9B1VBE526I [DBID]
CHEBI:28053 [DBID]
UNII:9B1VBE526I [DBID]
UNII-9B1VBE526I [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 774.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.0 mmHg at 25°C
    Enthalpy of Vaporization: 128.5±6.0 kJ/mol
    Flash Point: 288.9±26.4 °C
    Index of Refraction: 1.623
    Molar Refractivity: 71.5±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 8
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -4.34
    ACD/LogD (pH 5.5): -4.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 197 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 104.5±5.0 dyne/cm
    Molar Volume: 202.8±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) =  -5.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  582.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  251.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9E-015  (Modified Grain method)
        MP  (exp database):  84 deg C
        Subcooled liquid VP: 3.3E-014 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):  1e+006
           log Kow used: -5.30 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
            Exper. Ref:  MERCK INDEX (1996)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  1000000.00
           Exper. Ref:  MERCK INDEX (1996)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.40E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.054E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -5.30  (KowWin est)
      Log Kaw used:  -16.857  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.557
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4443
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.7275  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.5666  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.3556
       Biowin6 (MITI Non-Linear Model):   0.9534
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0921
     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):  4.4E-012 Pa (3.3E-014 mm Hg)
      Log Koa (Koawin est  ): 11.557
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.82E+005 
           Octanol/air (Koa) model:  0.0885 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.876 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 149.7441 E-12 cm3/molecule-sec
          Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.857 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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: -5.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.186E+015  hours   (1.327E+014 days)
        Half-Life from Model Lake : 3.476E+016  hours   (1.448E+015 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       6.92e-006       1.71         1000       
       Water     34.5            208          1000       
       Soil      65.5            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
    
    
                        

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