ChemSpider 2D Image | 4-Deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid | C6H8O9S

4-Deoxy-2-O-sulfo-α-L-threo-hex-4-enopyranuronic acid

  • Molecular FormulaC6H8O9S
  • Average mass256.187 Da
  • Monoisotopic mass255.988907 Da
  • ChemSpider ID392452
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

4-Deoxy-2-O-sulfo-α-L-threo-hex-4-enopyranuronic acid [ACD/IUPAC Name]
4-Desoxy-2-O-sulfo-α-L-threo-hex-4-enopyranuronsäure [German] [ACD/IUPAC Name]
Acide 4-désoxy-2-O-sulfo-α-L-thréo-hex-4-énopyranuronique [French] [ACD/IUPAC Name]
α-L-threo-Hex-4-enopyranuronic acid, 4-deoxy-, 2-(hydrogen sulfate) [ACD/Index Name]
1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID
2-O-Sulfo-α-L-idopyranuronic acid [ACD/IUPAC Name]
IDS
UAP

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 46.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -6.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 120.8±5.0 dyne/cm
Molar Volume: 124.3±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) =  -5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-013  (Modified Grain method)
    Subcooled liquid VP: 7.45E-011 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: -5.41 (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:
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.41  (KowWin est)
  Log Kaw used:  -17.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.2351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3089  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1129  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4984
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0760
 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):  9.93E-009 Pa (7.45E-011 mm Hg)
  Log Koa (Koawin est  ): 12.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  302 
       Octanol/air (Koa) model:  0.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8311 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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: -5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.646E+016  hours   (1.519E+015 days)
    Half-Life from Model Lake : 3.978E+017  hours   (1.657E+016 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       1.45e-008       1.66         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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