ChemSpider 2D Image | Iduronic acid | C6H10O7

Iduronic acid

  • Molecular FormulaC6H10O7
  • Average mass194.139 Da
  • Monoisotopic mass194.042648 Da
  • ChemSpider ID17794

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3402-98-0 [RN]
Acide D-iduronique [French] [ACD/IUPAC Name]
D-ido-hexuronic acid
D-Iduronic acid [ACD/Index Name] [ACD/IUPAC Name]
D-Iduronsäure [German] [ACD/IUPAC Name]
Iduronic acid
iduronate
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
(2S,3R,4R,5S)-2,3,4,5-Tetrahydroxy-6-oxo-hexanoic acid
[3402-98-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 553.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±6.0 kJ/mol
    Flash Point: 302.6±26.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 37.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -1.49
    ACD/LogD (pH 5.5): -4.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 135 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 108.0±3.0 dyne/cm
    Molar Volume: 111.1±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) =  -2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-010  (Modified Grain method)
    MP  (exp database):  166 deg C
    Subcooled liquid VP: 2.63E-008 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: -2.48 (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:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.371E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.48  (KowWin est)
  Log Kaw used:  -8.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6474
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7969  (days        )
   Biowin4 (Primary Survey Model) :   4.6676  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1690
   Biowin6 (MITI Non-Linear Model):   0.9881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0131
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 6.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  5.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  4.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2117 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (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: -2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.124E+007  hours   (8.852E+005 days)
    Half-Life from Model Lake : 2.318E+008  hours   (9.656E+006 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       0.207           3.32         1000       
   Water     27.8            55.9         1000       
   Soil      72              112          1000       
   Sediment  0.0356          503          0          
     Persistence Time: 116 hr

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