ChemSpider 2D Image | MFCD00037764 | C6H13NO6

MFCD00037764

  • Molecular FormulaC6H13NO6
  • Average mass195.171 Da
  • Monoisotopic mass195.074280 Da
  • ChemSpider ID66245

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoic acid
(3R,4S,5R)-3,4,5,6-Tetrahydroxy-D-norleucin [German] [ACD/IUPAC Name]
(3R,4S,5R)-3,4,5,6-Tetrahydroxy-D-norleucine [ACD/IUPAC Name]
(3R,4S,5R)-3,4,5,6-Tétrahydroxy-D-norleucine [French] [ACD/IUPAC Name]
222-879-1 [EINECS]
2-amino-2-deoxy-D-gluconic acid
2-amino-2-deoxy-D-gluconic acid zwitterion
3646-68-2 [RN]
D-Glucosamic Acid
D-Glucosaminic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1726033 [DBID]
AI3-51894 [DBID]
AIDS018660 [DBID]
AIDS-018660 [DBID]
bmse000440 [DBID]
CHEBI:17784 [DBID]
DivK1c_006551 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 633.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 107.3±6.0 kJ/mol
    Flash Point: 336.7±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 7
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -2.42
    ACD/LogD (pH 5.5): -5.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 144 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 107.6±3.0 dyne/cm
    Molar Volume: 117.4±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) =  -5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-009 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: -5.00 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.7e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  27000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.00  (KowWin est)
  Log Kaw used:  -15.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5161
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7968  (days        )
   Biowin4 (Primary Survey Model) :   4.5128  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8372
   Biowin6 (MITI Non-Linear Model):   0.8567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0938
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 10.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  0.00962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5624 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -5.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+014  hours   (5.462E+012 days)
    Half-Life from Model Lake :  1.43E+015  hours   (5.958E+013 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       7.88e-007       3.49         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

    Click to predict properties on the Chemicalize site


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