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ChemSpider 2D Image | 2-Acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-alpha-D-glucopyranose | C11H20NO11P

2-Acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-α-D-glucopyranose

  • Molecular FormulaC11H20NO11P
  • Average mass373.250 Da
  • Monoisotopic mass373.077393 Da
  • ChemSpider ID20563385

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2-(Acetylamino)-3-O-[(1r)-1-Carboxyethyl]-2-Deoxy-1-O-Phosphono-α-D-Glucopyranose
2-Acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-1-O-phosphono-α-D-glucopyranose [ACD/IUPAC Name]
2-Acetamido-3-O-[(1R)-1-carboxyethyl]-2-desoxy-1-O-phosphono-α-D-glucopyranose [German] [ACD/IUPAC Name]
2-Acétamido-3-O-[(1R)-1-carboxyéthyl]-2-désoxy-1-O-phosphono-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-, 1-(dihydrogen phosphate) [ACD/Index Name]
MurNAc α-1-phosphate
N-Acetylmuramic acid α-1-phosphate
N-acetyl-α-D-muramic acid 1-phosphate

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

491 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of muramic acids that is <element>N</element>-acetyl-<stereo>alpha</stereo>-<stereo>D</stereo>-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. ChEBI CHEBI:138229
      A member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho ; group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138229
      A member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. ChEBI CHEBI:138229

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 74.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.15
ACD/LogD (pH 5.5): -7.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 228.6±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) =  -3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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: -3.48 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.48  (KowWin est)
  Log Kaw used:  -31.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4754
   Biowin2 (Non-Linear Model)     :   0.0271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9873  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2965
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1043
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 27.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.11E+015 
   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 = 376.2534 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.468 Min
   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    :  5.645E+004
      Log Koc:  4.752 

 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: -3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.319E+029  hours   (2.633E+028 days)
    Half-Life from Model Lake : 6.894E+030  hours   (2.872E+029 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       4.17e-022       0.682        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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