ChemSpider 2D Image | Arg-Gly-Asp | C12H22N6O6

Arg-Gly-Asp

  • Molecular FormulaC12H22N6O6
  • Average mass346.340 Da
  • Monoisotopic mass346.160095 Da
  • ChemSpider ID94603
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-2-({N-[(2S)-5-{[amino(iminio)methyl]amino}-2-ammoniopentanoyl]glycyl}amino)butanedioate
(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}butanedioic acid
99896-85-2 [RN]
Acide N5-(diaminométhylène)-L-ornithylglycyl-L-aspartique [French] [ACD/IUPAC Name]
Arg-Gly-Asp
Arginine-Glycine-Aspartic Acid
aspartic acid, N-[2-[[(1Z,2S)-2-amino-5-[(aminoiminomethyl)amino]-1-hydroxypentylidene]amino]-1-hydroxyethylidene]-, (Z)-
l-arginylglycylaspartic acid [ACD/IUPAC Name]
L-Arginylglycyl-L-aspartic acid
L-Aspartic acid, L-arginylglycyl-
More...

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

78VO7F77PN [DBID]
F-336 [DBID]
UNII:78VO7F77PN [DBID]
UNII-78VO7F77PN [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 77.9±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 10
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: -1.94
    ACD/LogD (pH 5.5): -5.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 223 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 76.3±7.0 dyne/cm
    Molar Volume: 214.0±7.0 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) =  -4.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  701.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  336.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.53E-017  (Modified Grain method)
        Subcooled liquid VP: 1.55E-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):  1e+006
           log Kow used: -4.35 (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 :   1.27E-030  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.064E-023 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -4.35  (KowWin est)
      Log Kaw used:  -28.285  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.935
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3022
       Biowin2 (Non-Linear Model)     :   0.9972
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0790  (weeks       )
       Biowin4 (Primary Survey Model) :   4.5733  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4764
       Biowin6 (MITI Non-Linear Model):   0.1457
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0494
     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):  2.07E-011 Pa (1.55E-013 mm Hg)
      Log Koa (Koawin est  ): 23.935
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.45E+005 
           Octanol/air (Koa) model:  2.11E+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 = 109.7972 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.169 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    :  351.7
          Log Koc:  2.546 
    
     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: -4.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.27E-030 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  8.58E+026  hours   (3.575E+025 days)
        Half-Life from Model Lake :  9.36E+027  hours   (3.9E+026 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       4.96e-016       2.34         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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