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ChemSpider 2D Image | DGEA | C14H22N4O9

DGEA

  • Molecular FormulaC14H22N4O9
  • Average mass390.346 Da
  • Monoisotopic mass390.138672 Da
  • ChemSpider ID7997506

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

134580-64-6 [RN]
DGEA
H-Asp-Gly-Glu-Ala-OH
L-Alanine, L-α-aspartylglycyl-L-α-glutamyl- [ACD/Index Name]
L-α-Asparagylglycyl-L-α-glutamyl-L-alanin [German] [ACD/IUPAC Name]
L-α-Aspartylglycyl-L-α-glutamyl-L-alanine [ACD/IUPAC Name]
L-α-Aspartylglycyl-L-α-glutamyl-L-alanine [French] [ACD/IUPAC Name]
MFCD00143573
α2β1 Integrin Recognition Sequence
(4S)-4-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 955.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 150.8±6.0 kJ/mol
    Flash Point: 531.5±34.3 °C
    Index of Refraction: 1.559
    Molar Refractivity: 85.9±0.3 cm3
    #H bond acceptors: 13
    #H bond donors: 8
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: -2.02
    ACD/LogD (pH 5.5): -6.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -7.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 225 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 71.8±3.0 dyne/cm
    Molar Volume: 266.1±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) =  -4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-020  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  5.3e+005
       log Kow used: -4.08 (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 :   9.01E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.08  (KowWin est)
  Log Kaw used:  -29.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5641
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2922  (days-weeks  )
   Biowin4 (Primary Survey Model) :   5.1008  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5536
   Biowin6 (MITI Non-Linear Model):   0.1782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6031
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.41E-014 Pa (1.81E-016 mm Hg)
  Log Koa (Koawin est  ): 25.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+008 
       Octanol/air (Koa) model:  5.55E+012 
   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 =  80.1201 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 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    :  2312
      Log Koc:  3.364 

 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: -4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+028  hours   (5.349E+026 days)
    Half-Life from Model Lake : 1.401E+029  hours   (5.836E+027 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       4.95e-014       3.2          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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