ChemSpider 2D Image | 2-Amino-3-O-(1-carboxyethyl)-2-deoxy-alpha-D-glucopyranose | C9H17NO7

2-Amino-3-O-(1-carboxyethyl)-2-deoxy-α-D-glucopyranose

  • Molecular FormulaC9H17NO7
  • Average mass251.234 Da
  • Monoisotopic mass251.100494 Da
  • ChemSpider ID17346953

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2-Amino-3-O-(1-carboxyethyl)-2-deoxy-α-D-glucopyranose [ACD/IUPAC Name]
2-Amino-3-O-(1-carboxyethyl)-2-desoxy-α-D-glucopyranose [German] [ACD/IUPAC Name]
2-Amino-3-O-(1-carboxyéthyl)-2-désoxy-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, 2-amino-3-O-(1-carboxyethyl)-2-deoxy- [ACD/Index Name]
[1114-41-6] [RN]
2-(((2S,3R,4R,5S,6R)-3-Amino-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl)oxy)propanoic acid
2-{[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid
2-Amino-3-O-(1-carboxyethyl)-2-deoxy-D-glucose [ACD/IUPAC Name]
3-O-α-Carboxyethyl-δ-glucosamine
Jsp000859
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M2503_SIGMA [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 572.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±6.0 kJ/mol
    Flash Point: 300.0±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 54.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -1.19
    ACD/LogD (pH 5.5): -4.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 142 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 77.3±5.0 dyne/cm
    Molar Volume: 166.0±5.0 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) =  -5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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: -5.13 (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 :   6.12E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.945E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.13  (KowWin est)
  Log Kaw used:  -19.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6359
   Biowin2 (Non-Linear Model)     :   0.0902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4956  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2830  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7269
   Biowin6 (MITI Non-Linear Model):   0.2015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0618
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  72.8 
   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 = 159.3247 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 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: -5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+018  hours   (6.318E+016 days)
    Half-Life from Model Lake : 1.654E+019  hours   (6.893E+017 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       3.84e-010       1.61         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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