ChemSpider 2D Image | Melibiitol | C12H24O11

Melibiitol

  • Molecular FormulaC12H24O11
  • Average mass344.312 Da
  • Monoisotopic mass344.131866 Da
  • ChemSpider ID389536

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl]methoxy}-1,2,3,4,5-hexanepentol [ACD/IUPAC Name]
(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-Tétrahydroxytétrahydro-2H-pyran-2-yl]méthoxy}-1,2,3,4,5-hexanepentol [French] [ACD/IUPAC Name]
(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl]methoxy}-1,2,3,4,5-hexanpentol [German] [ACD/IUPAC Name]
Melibiitol
(2R,3R,4R,5S)-6-{[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}hexane-1,2,3,4,5-pentol
6-O-(1-deoxy-D-glucitol-1-yl)-α-D-galactopyranose
6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-α-D-galactopyranose
6-O-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-α-D-galactopyranose
6-O-α-D-Galactosyl-D-glucitol
6-O-α-δ-Galactosyl-δ-glucitol

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

C05399 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 782.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.8±6.0 kJ/mol
Flash Point: 427.1±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 95.1±3.0 dyne/cm
Molar Volume: 200.9±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) =  -5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-017  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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: -5.78 (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 :   8.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.78  (KowWin est)
  Log Kaw used:  -19.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3175
   Biowin2 (Non-Linear Model)     :   0.7893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8607  (days        )
   Biowin4 (Primary Survey Model) :   4.4965  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1488
   Biowin6 (MITI Non-Linear Model):   0.8390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1283
 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):  1.97E-012 Pa (1.48E-014 mm Hg)
  Log Koa (Koawin est  ): 13.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+006 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0536 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 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: -5.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+018  hours   (5.402E+016 days)
    Half-Life from Model Lake : 1.414E+019  hours   (5.893E+017 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       9.72e-006       1.6          1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

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