ChemSpider 2D Image | N-Acetyl-D-muramoyl-L-alanine | C14H24N2O9

N-Acetyl-D-muramoyl-L-alanine

  • Molecular FormulaC14H24N2O9
  • Average mass364.348 Da
  • Monoisotopic mass364.148193 Da
  • ChemSpider ID9146155
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[(2R)-2-{[(3R,4R,5S,6R)-3-acétamido-2,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoïque [French] [ACD/IUPAC Name]
D-Glucopyranose, 2-(acetylamino)-3-O-[(1R)-2-[[(1S)-1-carboxyethyl]amino]-1-methyl-2-oxoethyl]-2-deoxy- [ACD/Index Name]
N-Acetyl-D-muramoyl-L-alanine
2-acetamido-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucose
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84933
N-acetylmuramoylalanine
N-acetylmuramoyl-L-alanine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 787.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.5±6.0 kJ/mol
Flash Point: 430.1±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.55
ACD/LogD (pH 5.5): -4.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 253.3±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) =  -2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-019  (Modified Grain method)
    Subcooled liquid VP: 1.1E-016 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):  1.845e+004
       log Kow used: -2.19 (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 :   2.78E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.716E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.19  (KowWin est)
  Log Kaw used:  -23.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.5879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1127  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4874  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5605
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5763
 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):  1.47E-014 Pa (1.1E-016 mm Hg)
  Log Koa (Koawin est  ): 21.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+008 
       Octanol/air (Koa) model:  1.39E+009 
   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 = 140.6604 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 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: -2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.02E+022  hours   (1.675E+021 days)
    Half-Life from Model Lake : 4.386E+023  hours   (1.827E+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       1.1e-008        1.82         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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