ChemSpider 2D Image | phe-glu-glu | C19H25N3O8

phe-glu-glu

  • Molecular FormulaC19H25N3O8
  • Average mass423.417 Da
  • Monoisotopic mass423.164154 Da
  • ChemSpider ID296913

More details:

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

Acide phénylalanyl-α-glutamylglutamique [French] [ACD/IUPAC Name]
Glutamic acid, phenylalanyl-α-glutamyl- [ACD/Index Name]
phe-glu-glu
Phenylalanyl-α-glutamylglutamic acid [ACD/IUPAC Name]
Phenylalanyl-α-glutamylglutaminsäure [German] [ACD/IUPAC Name]
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-5-hydroxy-5-oxopentanoyl]amino]pentanedioic acid

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

NSC343026 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 853.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.9±3.0 kJ/mol
Flash Point: 469.8±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -4.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 304.4±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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  785.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-019  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  857.5
       log Kow used: -1.06 (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 :   1.45E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -25.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5209
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2204  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7840  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3135
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3364
 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):  1.07E-013 Pa (8.06E-016 mm Hg)
  Log Koa (Koawin est  ): 24.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+007 
       Octanol/air (Koa) model:  3.61E+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 =  80.9832 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 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    :  2.354E+004
      Log Koc:  4.372 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.309E+023  hours   (3.462E+022 days)
    Half-Life from Model Lake : 9.064E+024  hours   (3.777E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.19e-010       3.17         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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