ChemSpider 2D Image | H-VAL-ALA-ALA-PHE-OH | C20H30N4O5

H-VAL-ALA-ALA-PHE-OH

  • Molecular FormulaC20H30N4O5
  • Average mass406.476 Da
  • Monoisotopic mass406.221619 Da
  • ChemSpider ID5731000

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

21957-32-4 [RN]
H-VAL-ALA-ALA-PHE-OH
L-Phenylalanine, N-[(2S)-2-ammonio-3-methyl-1-oxobutyl]-L-alanyl-L-alanyl-, inner salt [ACD/Index Name]
N-[(2S)-2-Ammonio-3-methylbutanoyl]-L-alanyl-N-[(1S)-1-carboxylato-2-phenylethyl]-L-alaninamid [German] [ACD/IUPAC Name]
N-[(2S)-2-Ammonio-3-methylbutanoyl]-L-alanyl-N-[(1S)-1-carboxylato-2-phenylethyl]-L-alaninamide [ACD/IUPAC Name]
N-[(2S)-2-Ammonio-3-méthylbutanoyl]-L-alanyl-N-[(1S)-1-carboxylato-2-phényléthyl]-L-alaninamide [French] [ACD/IUPAC Name]
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

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

ZINC04899567 [DBID]

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

    Density:
    Boiling Point: 749.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.7±3.0 kJ/mol
    Flash Point: 407.1±32.9 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): -1.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 155 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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-018  (Modified Grain method)
    Subcooled liquid VP: 1.6E-014 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):  973.1
       log Kow used: 0.54 (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 :   2.32E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -20.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5938
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4745  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1691
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0318
 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):  2.13E-012 Pa (1.6E-014 mm Hg)
  Log Koa (Koawin est  ): 20.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+006 
       Octanol/air (Koa) model:  8.97E+007 
   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 =  88.8876 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 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    :  8774
      Log Koc:  3.943 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.088E+018  hours   (2.12E+017 days)
    Half-Life from Model Lake : 5.551E+019  hours   (2.313E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.24e-007       2.89         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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