ChemSpider 2D Image | 3-O-beta-D-Galactopyranosyl-D-mannitol | C12H24O11

3-O-β-D-Galactopyranosyl-D-mannitol

  • Molecular FormulaC12H24O11
  • Average mass344.312 Da
  • Monoisotopic mass344.131866 Da
  • ChemSpider ID5473770

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

3-O-β-D-Galactopyranosyl-D-mannitol [ACD/IUPAC Name]
3-O-β-D-Galactopyranosyl-D-mannitol [German] [ACD/IUPAC Name]
3-O-β-D-Galactopyranosyl-D-mannitol [French] [ACD/IUPAC Name]
D-Mannitol, 3-O-β-D-galactopyranosyl- [ACD/Index Name]
81025-04-9 [RN]
missing
WURCS=2.0/2,2,1/[h1122h][a2112h-1b_1-5]/1-2/a4-b1
β-D-Galp-(1->3)-Man-ol

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

ZINC04213634 [DBID]
  • Miscellaneous

    • Chemical Class:

      A glycosyl alditol consisting of a beta-D-galactopyranose residue and a D-mannitol residue joined in sequence by a (1->3) glycosidic bond. ChEBI CHEBI:153143

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

Density: 1.7±0.1 g/cm3
Boiling Point: 788.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.7±6.0 kJ/mol
Flash Point: 430.7±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 72.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -5.14
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.57
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: 109.2±5.0 dyne/cm
Molar Volume: 203.1±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) =  -5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-017  (Modified Grain method)
    Subcooled liquid VP: 8.24E-015 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: -5.61 (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 :   4.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.61  (KowWin est)
  Log Kaw used:  -18.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.155
      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):  1.1E-012 Pa (8.24E-015 mm Hg)
  Log Koa (Koawin est  ): 13.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+006 
       Octanol/air (Koa) model:  3.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4990 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 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: -5.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+017  hours   (1.078E+016 days)
    Half-Life from Model Lake : 2.822E+018  hours   (1.176E+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       8.94e-005       2.15         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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