ChemSpider 2D Image | {[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-oxohexyl]amino}acetic acid | C8H15NO7

{[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-oxohexyl]amino}acetic acid

  • Molecular FormulaC8H15NO7
  • Average mass237.207 Da
  • Monoisotopic mass237.084854 Da
  • ChemSpider ID2339006
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

{[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-oxohexyl]amino}acetic acid [ACD/IUPAC Name]
{[(3S,4R,5R)-3,4,5,6-Tetrahydroxy-2-oxohexyl]amino}essigsäure [German] [ACD/IUPAC Name]
Acide {[(3S,4R,5R)-3,4,5,6-tétrahydroxy-2-oxohexyl]amino}acétique [French] [ACD/IUPAC Name]
D-Fructose, 1-[(carboxymethyl)amino]-1-deoxy- [ACD/Index Name]
1-[(carboxymethyl)amino]-1-deoxy-D-fructose
2-((3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexylamino)acetic acid (fructosyl-glycine)
2-{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}acetic acid
4429-05-4 [RN]
Fructose glycine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:24108 [DBID]
  • Miscellaneous
    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. 201185
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 201185

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

Density: 1.6±0.1 g/cm3
Boiling Point: 638.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 340.1±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -4.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 86.4±3.0 dyne/cm
Molar Volume: 152.3±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) =  -3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-014  (Modified Grain method)
    Subcooled liquid VP: 5.79E-011 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):  1.143e+005
       log Kow used: -3.14 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.14  (KowWin est)
  Log Kaw used:  -13.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5029
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6814  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4299  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9794
   Biowin6 (MITI Non-Linear Model):   0.9143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9197
 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):  7.72E-009 Pa (5.79E-011 mm Hg)
  Log Koa (Koawin est  ): 10.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  389 
       Octanol/air (Koa) model:  0.00736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2382 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 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: -3.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+012  hours   (6.357E+010 days)
    Half-Life from Model Lake : 1.664E+013  hours   (6.935E+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       0.000745        1.97         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 387 hr




                    

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