ChemSpider 2D Image | (2R)-2-Amino-6-{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}hexanoic acid | C12H24N2O7

(2R)-2-Amino-6-{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}hexanoic acid

  • Molecular FormulaC12H24N2O7
  • Average mass308.328 Da
  • Monoisotopic mass308.158356 Da
  • ChemSpider ID110281

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-Amino-6-{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}hexanoic acid [ACD/IUPAC Name]
(2R)-2-Amino-6-{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}hexansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-amino-6-{[(3S,4R,5R)-3,4,5,6-tétrahydroxy-2-oxohexyl]amino}hexanoïque [French] [ACD/IUPAC Name]
D-Fructose, 1-[[(5R)-5-amino-5-carboxypentyl]amino]-1-deoxy- [ACD/Index Name]
(2R)-2-Amino-6-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]hexanoic acid
117942-10-6 [RN]
128307-05-1 [RN]
21291-40-7 [RN]
N6-(1-deoxy-D-fructos-1-yl)-L-Lysine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -5.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 222.4±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) =  -2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-016  (Modified Grain method)
    Subcooled liquid VP: 2.73E-013 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):  1.974e+004
       log Kow used: -2.72 (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
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.083E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.72  (KowWin est)
  Log Kaw used:  -17.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6229
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5487  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3706  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8987
   Biowin6 (MITI Non-Linear Model):   0.7717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0091
 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):  3.64E-011 Pa (2.73E-013 mm Hg)
  Log Koa (Koawin est  ): 14.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+004 
       Octanol/air (Koa) model:  60.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.2904 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 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: -2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.44E+015  hours   (2.266E+014 days)
    Half-Life from Model Lake : 5.934E+016  hours   (2.473E+015 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       5.4e-005        1.46         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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