ChemSpider 2D Image | N~2~-Acetyl-N-methyl-L-leucinamide | C9H18N2O2

N2-Acetyl-N-methyl-L-leucinamide

  • Molecular FormulaC9H18N2O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323901
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

N2-Acetyl-N-methyl-L-leucinamid [German] [ACD/IUPAC Name]
N2-Acetyl-N-methyl-L-leucinamide [ACD/IUPAC Name]
N2-Acétyl-N-méthyl-L-leucinamide [French] [ACD/IUPAC Name]
Pentanamide, 2-(acetylamino)-N,4-dimethyl-, (2S)- [ACD/Index Name]
(2S)-2-acetamido-N,4-dimethylpentanamide
(S)-2-(Acetylamino)-N,4-dimethylpentanamide
(S)-2-Acetamido-N,4-dimethylpentanamide
[32483-15-1] [RN]
32483-15-1 [RN]
ACETYL-L-LEUCINE METHYL AMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00399562 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  0.29
        Log Kow (Exper. database match) =  0.14
           Exper. Ref:  Hansch,C & Leo,A (1985)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  385.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.57E-007  (Modified Grain method)
        Subcooled liquid VP: 1.89E-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):  1908
           log Kow used: 0.14 (expkow database)
           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
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.04E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.229E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.14  (exp database)
      Log Kaw used:  -7.483  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.623
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0792
       Biowin2 (Non-Linear Model)     :   0.9968
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6791  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9899  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3610
       Biowin6 (MITI Non-Linear Model):   0.3161
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9237
     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):  0.00252 Pa (1.89E-005 mm Hg)
      Log Koa (Koawin est  ): 7.623
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00119 
           Octanol/air (Koa) model:  1.03E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0412 
           Mackay model           :  0.087 
           Octanol/air (Koa) model:  0.000824 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.1983 E-12 cm3/molecule-sec
          Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.899 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  84.38
          Log Koc:  1.926 
    
     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: 0.14 (expkow database)
    
     Volatilization from Water:
        Henry LC:  8.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.938E+005  hours   (4.141E+004 days)
        Half-Life from Model Lake : 1.084E+007  hours   (4.518E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0115          9.8          1000       
       Water     45.6            900          1000       
       Soil      54.3            1.8e+003     1000       
       Sediment  0.0888          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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