ChemSpider 2D Image | LogNAc | C8H14N2O6

LogNAc

  • Molecular FormulaC8H14N2O6
  • Average mass234.207 Da
  • Monoisotopic mass234.085190 Da
  • ChemSpider ID4589114

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

132152-76-2 [RN]
LogNAc
N-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-2-(hydroxyimino)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamid [German] [ACD/IUPAC Name]
N-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-2-(hydroxyimino)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]acetamide [ACD/IUPAC Name]
N-[(2Z,3R,4R,5S,6R)-4,5-Dihydroxy-2-(hydroxyimino)-6-(hydroxyméthyl)tétrahydro-2H-pyran-3-yl]acétamide [French] [ACD/IUPAC Name]
2-Acetamido-2-deoxy-D-gluconhydroximo-1,5-lactone
D-Gluconimidicacid, 2-(acetylamino)-2-deoxy-N-hydroxy-, d-lactone
D-Gluconimidicacid,2-(acetylamino)-2-deoxy-N-hydroxy-,d-lactone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402605/
MFCD00151695 [MDL number]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 600.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±6.0 kJ/mol
    Flash Point: 317.1±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 48.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -2.51
    ACD/LogD (pH 5.5): -2.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.62
    ACD/LogD (pH 7.4): -2.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.62
    Polar Surface Area: 132 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 69.4±7.0 dyne/cm
    Molar Volume: 134.4±7.0 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) =  -5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-013  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  1e+006
       log Kow used: -5.09 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.09  (KowWin est)
  Log Kaw used:  -20.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3224
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7250
   Biowin6 (MITI Non-Linear Model):   0.3998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7707
 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):  5.16E-009 Pa (3.87E-011 mm Hg)
  Log Koa (Koawin est  ): 15.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  581 
       Octanol/air (Koa) model:  334 
   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 =  82.7337 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 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: -5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.137E+018  hours   (2.557E+017 days)
    Half-Life from Model Lake : 6.695E+019  hours   (2.79E+018 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       1.08e-010       3.1          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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