ChemSpider 2D Image | 4-deoxy-Delta(4)-beta-D-GlcpA | C6H8O6

4-deoxy-δ(4)-β-D-GlcpA

  • Molecular FormulaC6H8O6
  • Average mass176.124 Da
  • Monoisotopic mass176.032089 Da
  • ChemSpider ID392792

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-Deoxy-α-L-threo-hex-4-enopyranuronic acid [ACD/IUPAC Name]
4-deoxy-δ(4)-β-D-GlcpA
4-Desoxy-α-L-threo-hex-4-enopyranuronsäure [German] [ACD/IUPAC Name]
873586-26-6 [RN]
Acide 4-désoxy-α-L-thréo-hex-4-énopyranuronique [French] [ACD/IUPAC Name]
α-L-threo-Hex-4-enopyranuronic acid, 4-deoxy- [ACD/Index Name]
2,6-Anhydro-3-deoxy-D-erythro-hex-2-enonic acid [ACD/IUPAC Name]
4,5-DEHYDRO-D-GLUCURONIC ACID
4-DEOXY-D-GLUCURONIC ACID
DGC
More...
  • Miscellaneous

    • Chemical Class:

      A uronic acid that is <stereo>beta</stereo>-<stereo>D</stereo>-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a d ouble bond between positions 4 and 5. ChEBI CHEBI:41893
      A uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a d; ouble bond between positions 4 a nd 5. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41893

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

Density: 1.9±0.1 g/cm3
Boiling Point: 438.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±6.0 kJ/mol
Flash Point: 190.4±22.2 °C
Index of Refraction: 1.690
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 132.3±3.0 dyne/cm
Molar Volume: 92.0±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) =  -2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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: -2.24 (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 :   8.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.24  (KowWin est)
  Log Kaw used:  -12.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8652
   Biowin2 (Non-Linear Model)     :   0.7455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6458  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3578  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8977
   Biowin6 (MITI Non-Linear Model):   0.7542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2087
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 10.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0492 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 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): 0.856 (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: -2.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.12E+010  hours   (3.8E+009 days)
    Half-Life from Model Lake : 9.949E+011  hours   (4.145E+010 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       1.77e-006       1.57         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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