ChemSpider 2D Image | N-Formyl-L-methionyl-L-phenylalanine | C15H20N2O4S

N-Formyl-L-methionyl-L-phenylalanine

  • Molecular FormulaC15H20N2O4S
  • Average mass324.395 Da
  • Monoisotopic mass324.114380 Da
  • ChemSpider ID106677

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Phenylalanine, N-formyl-L-methionyl- [ACD/Index Name]
N-Formyl-L-methionyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-Formyl-L-methionyl-L-phenylalanine [ACD/IUPAC Name]
N-Formyl-L-méthionyl-L-phénylalanine [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-FORMAMIDO-4-(METHYLSULFANYL)BUTANAMIDO]-3-PHENYLPROPANOIC ACID
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
22008-60-2 [RN]
FOR-MET-PHE-OH
N-(N-Formyl-L-methionyl)-L-phenylalanine
N-formyl-methionyl-phenylalanine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 2596 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 667.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 357.6±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 259.2±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  1756
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6651e+005 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 :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2689
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6856  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1125  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8529
 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):  4.51E-008 Pa (3.38E-010 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.6 
       Octanol/air (Koa) model:  374 
   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 =  57.6972 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  172.8
      Log Koc:  2.238 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.948E+012  hours   (4.145E+011 days)
    Half-Life from Model Lake : 1.085E+014  hours   (4.522E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.14e-006       4.45         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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