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ChemSpider 2D Image | D-Alanyl-D-alanine | C6H12N2O3

D-Alanyl-D-alanine

  • Molecular FormulaC6H12N2O3
  • Average mass160.171 Da
  • Monoisotopic mass160.084793 Da
  • ChemSpider ID4573916
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

D-Alanyl-D-alanine [ACD/IUPAC Name]
(Z)-N-[(2R)-2-Amino-1-hydroxypropyliden]alanin [German] [ACD/IUPAC Name]
(Z)-N-[(2R)-2-Amino-1-hydroxypropylidene]alanine [ACD/IUPAC Name]
(Z)-N-[(2R)-2-Amino-1-hydroxypropylidène]alanine [French] [ACD/IUPAC Name]
923-16-0 [RN]
Ala-Ala
Alanine, N-[(2R)-2-amino-1-hydroxypropylidene]-, (Z)- [ACD/Index Name]
d-Ala-d-Ala
D-Alanine, D-alanyl- [ACD/Index Name]
D-Alanyl-D-alanin [German] [ACD/IUPAC Name]
More...

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

1BVK9QMW8G [DBID]
C00993 [DBID]
CHEBI:16576 [DBID]
ZINC01532807 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098312
    • Chemical Class:

      A dipeptide comprising <stereo>D</stereo>-alanine with a <stereo>D</stereo>-alanyl residue attached to the <locant>alpha</locant>-nitrogen. It is a component of bacterial peptidoglycan and forms an im portant target for development of antibacterial drugs . ChEBI CHEBI:16576, CHEBI:57822
      A dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an im; portant target for development of antibacterial d rugs . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16576
      A dipeptide zwitterion that is the zwitterionic form of <stereo>D</stereo>-alanyl-<stereo>D</stereo>-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminu s. ChEBI CHEBI:16576, CHEBI:57822
      A dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminu; s. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57822

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.7±6.0 kJ/mol
Flash Point: 197.3±24.6 °C
Index of Refraction: 1.492
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 132.6±3.0 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) =  -1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-005 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):  3.974e+004
       log Kow used: -1.26 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1080
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1800  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2509  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4762
   Biowin6 (MITI Non-Linear Model):   0.3721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1414
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2147 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (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: -1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.613E+010  hours   (2.339E+009 days)
    Half-Life from Model Lake : 6.124E+011  hours   (2.552E+010 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       3.46e-007       5.44         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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