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Search term: 8116650 (Found by CSID)
ChemSpider 2D Image | L-Phenylalanylglycyl-L-leucyl-L-methioninamide | C22H35N5O4S

L-Phenylalanylglycyl-L-leucyl-L-methioninamide

  • Molecular FormulaC22H35N5O4S
  • Average mass465.609 Da
  • Monoisotopic mass465.240967 Da
  • ChemSpider ID8116650

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Methioninamide, L-phenylalanylglycyl-L-leucyl- [ACD/Index Name]
L-Phenylalanylglycyl-L-leucyl-L-methioninamid [German] [ACD/IUPAC Name]
L-Phenylalanylglycyl-L-leucyl-L-methioninamide [ACD/IUPAC Name]
L-Phénylalanylglycyl-L-leucyl-L-méthioninamide [French] [ACD/IUPAC Name]
51165-03-8 [RN]
FGLM-NH2
H-Phe-Gly-Leu-Met-NH2
L-Phe-Gly-L-Leu-L-Met-NH2
Phe-Gly-Leu-Met-NH2
phenylalanyl-glycyl-leucyl-methioninamide
More...
  • Miscellaneous

    • Chemical Class:

      A tetrapeptide composed of L-phenylalanine, glycine, L-leucine, and L-methioninamide joined in sequence by peptide linkages. It is a C-terminal fragment of substance P. ChEBI CHEBI:191175

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

Density: 1.2±0.1 g/cm3
Boiling Point: 838.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 461.0±34.3 °C
Index of Refraction: 1.560
Molar Refractivity: 126.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.97
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 83.61
Polar Surface Area: 182 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 391.1±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  796.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-020  (Modified Grain method)
    Subcooled liquid VP: 4.01E-016 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):  37.79
       log Kow used: 0.22 (estimated)
       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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -23.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7031
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9250  (months      )
   Biowin4 (Primary Survey Model) :   3.9773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1517
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4370
 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):  5.35E-014 Pa (4.01E-016 mm Hg)
  Log Koa (Koawin est  ): 23.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+007 
       Octanol/air (Koa) model:  1.49E+011 
   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 = 105.5817 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 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    :  3.554E+006
      Log Koc:  6.551 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+022  hours   (7.845E+020 days)
    Half-Life from Model Lake : 2.054E+023  hours   (8.558E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.42e-009       2.43         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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