ChemSpider 2D Image | Gly-L-ala-L-phe | C14H19N3O4

Gly-L-ala-L-phe

  • Molecular FormulaC14H19N3O4
  • Average mass293.318 Da
  • Monoisotopic mass293.137543 Da
  • ChemSpider ID5360623
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-2-{[N-(2-Ammonioacétyl)-L-alanyl]amino}-3-phénylpropanoate [French] [ACD/IUPAC Name]
(2S)-2-{[N-(Ammonioacetyl)-L-alanyl]amino}-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2S)-2-{[N-(Ammonioacetyl)-L-alanyl]amino}-3-phenylpropanoate [ACD/IUPAC Name]
Gly-L-ala-L-phe
L-Phenylalanine, N- (N-glycyl-L-alanyl)-
L-Phenylalanine, N-(2-ammonioacetyl)-L-alanyl-, inner salt [ACD/Index Name]
L-Phenylalanine, N-(N-glycyl-L-alanyl)-
(2S)-2-[(2S)-2-(2-AMINOACETAMIDO)PROPANAMIDO]-3-PHENYLPROPANOIC ACID
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
[17922-87-1]
More...

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

ZINC01576184 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 636.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 338.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  1386
       log Kow used: -0.38 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -15.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4375
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7787  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2411
   Biowin6 (MITI Non-Linear Model):   0.0695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7016
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 14.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  223 
   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 =  58.8620 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 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    :  144.4
      Log Koc:  2.160 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.953E+013  hours   (3.73E+012 days)
    Half-Life from Model Lake : 9.767E+014  hours   (4.07E+013 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       5.38e-006       4.36         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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