ChemSpider 2D Image | H-GLU-VAL-PHE-OH | C19H27N3O6

H-GLU-VAL-PHE-OH

  • Molecular FormulaC19H27N3O6
  • Average mass393.434 Da
  • Monoisotopic mass393.189972 Da
  • ChemSpider ID168077

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

31461-61-7 [RN]
H-GLU-VAL-PHE-OH
L-Phenylalanine, L-α-glutamyl-L-valyl- [ACD/Index Name]
L-α-Glutamyl-L-valyl-L-phenylalanin [German] [ACD/IUPAC Name]
L-α-Glutamyl-L-valyl-L-phenylalanine [ACD/IUPAC Name]
L-α-Glutamyl-L-valyl-L-phénylalanine [French] [ACD/IUPAC Name]
(4S)-4-AMINO-4-{[(1S)-1-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}-2-METHYLPROPYL]CARBAMOYL}BUTANOIC ACID
(S)-4-Amino-5-(((S)-1-(((S)-1-carboxy-2-phenylethyl)amino)-3-methyl-1-oxobutan-2-yl)amino)-5-oxopentanoic acid
[31461-61-7] [RN]
Glutamyl-valyl-phenylalanine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 743.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.7±3.0 kJ/mol
    Flash Point: 403.2±32.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): -3.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 159 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 310.1±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-017  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  133.7
       log Kow used: 0.11 (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 :   2.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -19.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4625
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9221  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4417  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0729
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9002
 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):  1.37E-011 Pa (1.03E-013 mm Hg)
  Log Koa (Koawin est  ): 20.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+005 
       Octanol/air (Koa) model:  2.99E+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 =  83.5953 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.535 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    :  7064
      Log Koc:  3.849 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.484E+018  hours   (1.868E+017 days)
    Half-Life from Model Lake : 4.891E+019  hours   (2.038E+018 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       1.52e-007       3.07         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 583 hr

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