ChemSpider 2D Image | 3,6-Anhydro-2-O-sulfo-alpha-D-galactopyranose | C6H10O8S

3,6-Anhydro-2-O-sulfo-α-D-galactopyranose

  • Molecular FormulaC6H10O8S
  • Average mass242.204 Da
  • Monoisotopic mass242.009644 Da
  • ChemSpider ID394064
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3,6-anhydro-2-(hydrogen sulfate)-?-D-galactopyranose
3,6-Anhydro-2-O-sulfo-α-D-galactopyranose [ACD/IUPAC Name]
3,6-Anhydro-2-O-sulfo-α-D-galactopyranose [German] [ACD/IUPAC Name]
3,6-Anhydro-2-O-sulfo-α-D-galactopyranose [French] [ACD/IUPAC Name]
96519-18-5 [RN]
α-D-Galactopyranose, 3,6-anhydro-, 2-(hydrogen sulfate)
α-D-Galactopyranose, 3,6-anhydro-, 2-(hydrogen sulfate) [ACD/Index Name]
[(1S,2R,3S,5R,8S)-3,8-dihydroxy-4,7-dioxabicyclo[3.2.1]octan-2-yl] hydrogen sulfate
3,6-ANHYDRO-2-(HYDROGEN SULFATE)-α-D-GALACTOPYRANOSE
3,6-ANHYDRO-D-GALACTOSE-2-SULFATE

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

1EE1TT025N [DBID]
UNII:1EE1TT025N [DBID]
UNII-1EE1TT025N [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 44.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -5.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 96.8±5.0 dyne/cm
Molar Volume: 125.2±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) =  -4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-010  (Modified Grain method)
    Subcooled liquid VP: 6.06E-009 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: -4.80 (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 :   8.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.406E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.80  (KowWin est)
  Log Kaw used:  -17.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2550
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6643
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.08E-007 Pa (6.06E-009 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3960 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -4.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+016  hours   (4.451E+014 days)
    Half-Life from Model Lake : 1.165E+017  hours   (4.855E+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       3.46e-010       2.94         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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