ChemSpider 2D Image | AC-ALA-NHME | C6H12N2O2

AC-ALA-NHME

  • Molecular FormulaC6H12N2O2
  • Average mass144.172 Da
  • Monoisotopic mass144.089874 Da
  • ChemSpider ID4588504

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

19701-83-8 [RN]
AC-ALA-NHME
N2-Acetyl-N-methyl-L-alaninamid [German] [ACD/IUPAC Name]
N2-Acetyl-N-methyl-L-alaninamide [ACD/IUPAC Name]
N2-Acétyl-N-méthyl-L-alaninamide [French] [ACD/IUPAC Name]
N-Acetyl-dl-alanine methylamide
Propanamide, 2- (acetylamino)-N-methyl-, (S)-
Propanamide, 2-(acetylamino)-N-methyl-, (2S)- [ACD/Index Name]
(2S)-2-acetamido-N-methylpropanamide
(S)-2-(Acetylamino)-N-methylpropanamide
More...

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

NSC 186894 [DBID]
ZINC02390930 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 406.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 198.2±24.2 °C
    Index of Refraction: 1.443
    Molar Refractivity: 37.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.20
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.13
    ACD/LogD (pH 7.4): -1.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.13
    Polar Surface Area: 58 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 32.7±3.0 dyne/cm
    Molar Volume: 139.8±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) =  -1.11
    Log Kow (Exper. database match) =  -1.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-006  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  4.252e+004
       log Kow used: -1.21 (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 :   3.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (exp database)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0992
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7721  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4870
   Biowin6 (MITI Non-Linear Model):   0.5234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7042
 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):  0.0117 Pa (8.78E-005 mm Hg)
  Log Koa (Koawin est  ): 6.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00917 
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  8.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1555 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.31
      Log Koc:  1.185 

 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: -1.21 (expkow database)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+006  hours   (8.515E+004 days)
    Half-Life from Model Lake : 2.229E+007  hours   (9.289E+005 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       0.00815         14.1         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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