ChemSpider 2D Image | 28C647HPX6 | C15H29NO3

28C647HPX6

  • Molecular FormulaC15H29NO3
  • Average mass271.396 Da
  • Monoisotopic mass271.214752 Da
  • ChemSpider ID18505351

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

28C647HPX6
52558-74-4 [RN]
L-Alanine, N-(1-oxododecyl)- [ACD/Index Name]
LAUROYL ALANINE
MFCD00216726 [MDL number]
N-Dodecanoyl-L-alanin [German] [ACD/IUPAC Name]
N-Dodecanoyl-L-alanine [ACD/IUPAC Name]
N-Dodecanoyl-L-alanine [French] [ACD/IUPAC Name]
N-Lauroyl-L-alanine
(2S)-2-(dodecanoylamino)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1728158 [DBID]
61726_FLUKA [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: 452.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±6.0 kJ/mol
    Flash Point: 227.2±24.0 °C
    Index of Refraction: 1.466
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 5.61
    ACD/KOC (pH 5.5): 29.44
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.09
    Polar Surface Area: 66 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 277.1±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  3.771
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -8.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2081  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3162  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6568
   Biowin6 (MITI Non-Linear Model):   0.7201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0722
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7022 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  578
      Log Koc:  2.762 

 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: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+007  hours   (4.889E+005 days)
    Half-Life from Model Lake :  1.28E+008  hours   (5.334E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00279         8.94         1000       
   Water     15.2            360          1000       
   Soil      81              720          1000       
   Sediment  3.82            3.24e+003    0          
     Persistence Time: 809 hr

    Click to predict properties on the Chemicalize site


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