ChemSpider 2D Image | 2,6-Diammonio-2,3,6-trideoxy-alpha-D-ribo-hexopyranose | C6H16N2O3

2,6-Diammonio-2,3,6-trideoxy-α-D-ribo-hexopyranose

  • Molecular FormulaC6H16N2O3
  • Average mass164.202 Da
  • Monoisotopic mass164.114990 Da
  • ChemSpider ID395462

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,6-Diammonio-2,3,6-trideoxy-α-D-ribo-hexopyranose [ACD/IUPAC Name]
2,6-Diammonio-2,3,6-tridesoxy-α-D-ribo-hexopyranose [German] [ACD/IUPAC Name]
2,6-Diammonio-2,3,6-tridésoxy-α-D-ribo-hexopyranose [French] [ACD/IUPAC Name]
α-D-ribo-Hexopyranose, 2,6-diamino-2,3,6-trideoxy-, conjugate diacid [ACD/Index Name]
2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE
2,6-diamino-2,3,6-trideoxy-α-D-glucopyranose(2+)
2,6-diamino-2,3,6-trideoxy-α-D-glucose(2+)
2,6-diazaniumyl-2,3,6-trideoxy-α-D-ribo-hexopyranose
Part_of: Tobramycin
TOC
  • Miscellaneous

    • Chemical Class:

      An organic cation obtained by protonation of the amino groups of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. ChEBI CHEBI:72339

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

Density:
Boiling Point: 368.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.2±6.0 kJ/mol
Flash Point: 176.7±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.16
ACD/LogD (pH 5.5): -6.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-016  (Modified Grain method)
    Subcooled liquid VP: 8.11E-014 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: -2.95 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.553E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.95  (KowWin est)
  Log Kaw used:  -24.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6395
   Biowin2 (Non-Linear Model)     :   0.3736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1476  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6570
   Biowin6 (MITI Non-Linear Model):   0.5224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4704
 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):  1.08E-011 Pa (8.11E-014 mm Hg)
  Log Koa (Koawin est  ): 21.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+005 
       Octanol/air (Koa) model:  3.72E+008 
   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 = 118.7944 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 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: -2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.145E+022  hours   (1.727E+021 days)
    Half-Life from Model Lake : 4.522E+023  hours   (1.884E+022 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       8.08e-012       2.16         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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