ChemSpider 2D Image | Methyl N-formyl-O-methyl-L-homoseryl-L-leucyl-L-phenylalaninate | C22H33N3O6

Methyl N-formyl-O-methyl-L-homoseryl-L-leucyl-L-phenylalaninate

  • Molecular FormulaC22H33N3O6
  • Average mass435.514 Da
  • Monoisotopic mass435.236938 Da
  • ChemSpider ID167182

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Phenylalanine, N-formyl-O-methyl-L-homoseryl-L-leucyl-, methyl ester [ACD/Index Name]
Methyl N-formyl-O-methyl-L-homoseryl-L-leucyl-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-formyl-O-methyl-L-homoseryl-L-leucyl-L-phenylalaninat [German] [ACD/IUPAC Name]
N-Formyl-O-méthyl-L-homoséryl-L-leucyl-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
153586-91-5 [RN]
Fmhlpo
For-hse(Me)-leu-phe-ome
formyl-methylhomoseryl-leucyl-phenylalanine methyl ester
Hco-hse(Me)-leu-phe-ome
METHYL (2S)-2-[(2S)-2-[(2S)-2-FORMAMIDO-4-METHOXYBUTANAMIDO]-4-METHYLPENTANAMIDO]-3-PHENYLPROPANOATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 713.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.2±32.9 °C
Index of Refraction: 1.513
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.80
ACD/KOC (pH 5.5): 239.45
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.80
ACD/KOC (pH 7.4): 239.45
Polar Surface Area: 123 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 382.7±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-016  (Modified Grain method)
    Subcooled liquid VP: 9.23E-013 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):  136
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9585e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.058E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -16.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1802
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1528  (months      )
   Biowin4 (Primary Survey Model) :   3.9913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0741
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2374
 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):  1.23E-010 Pa (9.23E-013 mm Hg)
  Log Koa (Koawin est  ): 17.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+004 
       Octanol/air (Koa) model:  1.63E+005 
   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 =  77.5133 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  540.4
      Log Koc:  2.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.320 (BCF = 2.088)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+015  hours   (6.62E+013 days)
    Half-Life from Model Lake : 1.733E+016  hours   (7.222E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.57e-005       3.31         1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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