ChemSpider 2D Image | N-Stearoylmethionine | C23H45NO3S

N-Stearoylmethionine

  • Molecular FormulaC23H45NO3S
  • Average mass415.673 Da
  • Monoisotopic mass415.312012 Da
  • ChemSpider ID80764

More details:

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

21394-42-3 [RN]
Methionine, N-(1-oxooctadecyl)- [ACD/Index Name]
N-(1-Oxooctadecyl)methionine
N-Stearoylmethionin [German] [ACD/IUPAC Name]
N-Stearoylmethionine [ACD/IUPAC Name]
N-Stearoylméthionine [French] [ACD/IUPAC Name]
4-(METHYLSULFANYL)-2-OCTADECANAMIDOBUTANOIC ACID
4-(methylthio)-2-stearamidobutanoic acid
4-methylsulfanyl-2-(octadecanoylamino)butanoic acid
4-Methylsulfanyl-2-octadecanoylamino-butyric acid
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 589.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±6.0 kJ/mol
    Flash Point: 310.6±28.7 °C
    Index of Refraction: 1.487
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 21
    #Rule of 5 Violations: 1
    ACD/LogP: 8.31
    ACD/LogD (pH 5.5): 5.75
    ACD/BCF (pH 5.5): 3896.47
    ACD/KOC (pH 5.5): 2866.81
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 186.58
    ACD/KOC (pH 7.4): 137.28
    Polar Surface Area: 92 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 423.1±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 6.91E-010 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):  0.000503
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01012 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 :   6.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.382E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9409
   Biowin2 (Non-Linear Model)     :   0.9076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6229
   Biowin6 (MITI Non-Linear Model):   0.5538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2801
 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):  9.21E-008 Pa (6.91E-010 mm Hg)
  Log Koa (Koawin est  ): 17.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  6.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5199 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.496E+005
      Log Koc:  5.175 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+008  hours   (7.796E+006 days)
    Half-Life from Model Lake : 2.041E+009  hours   (8.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0625          4.98         1000       
   Water     3.39            360          1000       
   Soil      36.1            720          1000       
   Sediment  60.4            3.24e+003    0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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