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 ID393174
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(6R)-3-Deoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranosonic acid [ACD/IUPAC Name]
(6R)-3-Desoxy-6-[(1R)-1,2-dihydroxyethyl]-β-L-erythro-hex-2-ulopyranosonsäure [German] [ACD/IUPAC Name]
27766-61-6 [RN]
3-deoxy-D-manno-oct-2-ulosonic acid
3-deoxy-α-D-manno-oct-2-ulopyranosonic acid
Acide (6R)-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-β-L-érythro-hex-2-ulopyranosonique [French] [ACD/IUPAC Name]
α-D-manno-2-Octulopyranosonic acid, 3-deoxy- [ACD/Index Name]
(2R,4R,5R,6R)-6-((R)-1,2-Dihydroxyethyl)-2,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
??-2-keto-3-deoxyoctulosonic acid pyranose
??-Kdo
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4234215; 4843253 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 640.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.3±6.0 kJ/mol
Flash Point: 258.7±25.0 °C
Index of Refraction: 1.657
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -5.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 128.1±3.0 dyne/cm
Molar Volume: 129.8±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) =  -3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-012  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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: -3.18 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.18  (KowWin est)
  Log Kaw used:  -12.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8105
   Biowin2 (Non-Linear Model)     :   0.3984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4565  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2443  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9541
   Biowin6 (MITI Non-Linear Model):   0.7808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8209
 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):  5.41E-008 Pa (4.06E-010 mm Hg)
  Log Koa (Koawin est  ): 9.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.4 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9832 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 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: -3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+011  hours   (1.298E+010 days)
    Half-Life from Model Lake : 3.399E+012  hours   (1.416E+011 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       0.000288        4.43         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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