ChemSpider 2D Image | 3-deoxy-D-manno-oct-2-ulosonic acid | C8H14O8

3-deoxy-D-manno-oct-2-ulosonic acid

  • Molecular FormulaC8H14O8
  • Average mass238.192 Da
  • Monoisotopic mass238.068863 Da
  • ChemSpider ID106511
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4R,5R,6R,7R)-4,5,6,7,8-Pentahydroxy-2-oxooctanoic acid [ACD/IUPAC Name]
(4R,5R,6R,7R)-4,5,6,7,8-Pentahydroxy-2-oxooctansäure [German] [ACD/IUPAC Name]
3-deoxy-D-manno-oct-2-ulosonic acid
Acide (4R,5R,6R,7R)-4,5,6,7,8-pentahydroxy-2-oxooctanoïque [French] [ACD/IUPAC Name]
D-manno-2-Octulosonic acid, 3-deoxy- [ACD/Index Name]
10149-14-1 [RN]
2-Dehydro-3-deoxy-D-octonate
3-Deoxy-D-manno-2-octulosonate
3-deoxy-D-manno-2-octulosonic acid
More...

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

CHEBI:32817 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 621.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.6±6.0 kJ/mol
Flash Point: 343.8±28.0 °C
Index of Refraction: 1.598
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -4.27
ACD/LogD (pH 5.5): -6.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 103.1±3.0 dyne/cm
Molar Volume: 141.4±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) =  -4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-012  (Modified Grain method)
    Subcooled liquid VP: 3.14E-010 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: -4.22 (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 :   5.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.22  (KowWin est)
  Log Kaw used:  -16.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5005
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8372  (days        )
   Biowin4 (Primary Survey Model) :   4.5369  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8865
   Biowin6 (MITI Non-Linear Model):   0.9059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0753
 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):  4.19E-008 Pa (3.14E-010 mm Hg)
  Log Koa (Koawin est  ): 12.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.7 
       Octanol/air (Koa) model:  0.615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4919 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 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    :  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: -4.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+015  hours   (6.403E+013 days)
    Half-Life from Model Lake : 1.676E+016  hours   (6.985E+014 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       2.38e-007       3.69         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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