ChemSpider 2D Image | N-Acetylmuramic acid | C11H19NO8

N-Acetylmuramic acid

  • Molecular FormulaC11H19NO8
  • Average mass293.271 Da
  • Monoisotopic mass293.111053 Da
  • ChemSpider ID4575341
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

2-Acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose [ACD/IUPAC Name]
2-Acetamido-3-O-[(1R)-1-carboxyethyl]-2-desoxy-D-glucopyranose [German] [ACD/IUPAC Name]
2-Acétamido-3-O-[(1R)-1-carboxyéthyl]-2-désoxy-D-glucopyranose [French] [ACD/IUPAC Name]
2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose
D-Glucopyranose, 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy- [ACD/Index Name]
N-acetyl-D-muramic acid
N-Acetylmuramic acid [Wiki]
(2R)-2-[(5S,3R,4R,6R)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5 ,6-tetrahydropyran-4-yloxy)]propanoic acid
(2R)-2-[(5S,3R,4R,6R)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-4-yloxy)]propanoic acid
(2R)-2-{[(3R,4R,5S,6R)-2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C02713 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 696.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.6±6.0 kJ/mol
Flash Point: 375.0±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 64.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -3.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 199.6±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) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-014  (Modified Grain method)
    Subcooled liquid VP: 1.76E-012 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):  6.677e+005
       log Kow used: -1.99 (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 :   1.98E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.878E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -22.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3240  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3845  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6956
   Biowin6 (MITI Non-Linear Model):   0.1977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2370
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 20.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  3.1E+007 
   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 = 128.6645 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 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: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.064E+020  hours   (2.11E+019 days)
    Half-Life from Model Lake : 5.524E+021  hours   (2.302E+020 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       5.27e-011       2            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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