ChemSpider 2D Image | (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-Dihydroxy-2-(hydroxymethyl)tetrahydro-1-thiopheniumyl]-2,4,5,6-tetrahydroxy-3-hexanyl sulfate | C11H22O11S2

(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-Dihydroxy-2-(hydroxymethyl)tetrahydro-1-thiopheniumyl]-2,4,5,6-tetrahydroxy-3-hexanyl sulfate

  • Molecular FormulaC11H22O11S2
  • Average mass394.416 Da
  • Monoisotopic mass394.060364 Da
  • ChemSpider ID9885663

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-Dihydroxy-2-(hydroxymethyl)tetrahydro-1-thiopheniumyl]-2,4,5,6-tetrahydroxy-3-hexanyl sulfate [ACD/IUPAC Name]
(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-Dihydroxy-2-(hydroxymethyl)tetrahydro-1-thiopheniumyl]-2,4,5,6-tetrahydroxy-3-hexanylsulfat [German] [ACD/IUPAC Name]
Sulfate de (2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxyméthyl)tétrahydro-1-thiophéniumyl]-2,4,5,6-tétrahydroxy-3-hexanyle [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 216 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-020  (Modified Grain method)
    Subcooled liquid VP: 6.54E-017 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: -7.19 (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 :   3.45E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.19  (KowWin est)
  Log Kaw used:  -21.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6699
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4429  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6634
   Biowin6 (MITI Non-Linear Model):   0.2401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1783
 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):  8.72E-015 Pa (6.54E-017 mm Hg)
  Log Koa (Koawin est  ): 14.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+008 
       Octanol/air (Koa) model:  112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9454 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.177 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    :  346.9
      Log Koc:  2.540 

 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: -7.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.379E+020  hours   (1.408E+019 days)
    Half-Life from Model Lake : 3.686E+021  hours   (1.536E+020 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       3.48e-006       4.36         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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