ChemSpider 2D Image | MFCD00037235 | C16H28N4O6

MFCD00037235

  • Molecular FormulaC16H28N4O6
  • Average mass372.417 Da
  • Monoisotopic mass372.200897 Da
  • ChemSpider ID134569
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(Ac)2-L-Lys-D-Ala-D-Ala
24570-39-6 [RN]
D-Alanine, N-(N-(N2,N6-diacetyl-L-lysyl)-D-alanyl)-
D-Alanine, N2,N6-diacetyl-L-lysyl-D-alanyl- [ACD/Index Name]
MFCD00037235
N,N-Diacetyl-Lys-D-Ala-D-Ala
N2,N6-Diacetyl-L-lysyl-D-alanyl-D-alanin [German] [ACD/IUPAC Name]
N2,N6-Diacetyl-L-lysyl-D-alanyl-D-alanine [ACD/IUPAC Name]
N2,N6-Diacétyl-L-lysyl-D-alanyl-D-alanine [French] [ACD/IUPAC Name]
(Ac)2-L-lysyl-D-alanyl-D-alanine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03326 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 840.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 132.5±6.0 kJ/mol
    Flash Point: 461.8±34.3 °C
    Index of Refraction: 1.502
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: -1.92
    ACD/LogD (pH 5.5): -3.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 154 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 312.1±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) =  -1.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  722.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  316.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.13E-017  (Modified Grain method)
        Subcooled liquid VP: 4.08E-014 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):  4092
           log Kow used: -1.48 (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 :   4.67E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.551E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.48  (KowWin est)
      Log Kaw used:  -22.719  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.239
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4835
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5239  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.5177  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3391
       Biowin6 (MITI Non-Linear Model):   0.1139
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9605
     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):  5.44E-012 Pa (4.08E-014 mm Hg)
      Log Koa (Koawin est  ): 21.239
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.51E+005 
           Octanol/air (Koa) model:  4.26E+008 
       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 =  54.7069 E-12 cm3/molecule-sec
          Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.346 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    :  1428
          Log Koc:  3.155 
    
     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: -1.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.67E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.419E+021  hours   (1.008E+020 days)
        Half-Life from Model Lake : 2.639E+022  hours   (1.1E+021 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       3.61e-010       4.69         1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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