ChemSpider 2D Image | Glycylglycyl-L-argininal | C10H20N6O3

Glycylglycyl-L-argininal

  • Molecular FormulaC10H20N6O3
  • Average mass272.304 Da
  • Monoisotopic mass272.159698 Da
  • ChemSpider ID19983636

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Glycinamide, glycyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-, (S)-
Glycinamide, glycyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-formylbutyl]- [ACD/Index Name]
Glycylglycyl-L-argininal
Glycyl-N-[(2S)-5-carbamimidamido-1-oxo-2-pentanyl]glycinamid [German] [ACD/IUPAC Name]
Glycyl-N-[(2S)-5-carbamimidamido-1-oxo-2-pentanyl]glycinamide [ACD/IUPAC Name]
Glycyl-N-[(2S)-5-carbamimidamido-1-oxo-2-pentanyl]glycinamide [French] [ACD/IUPAC Name]
(S)-2-Amino-N-(2-((5-guanidino-1-oxopentan-2-yl)amino)-2-oxoethyl)acetamide
80434-79-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -2.67
ACD/LogD (pH 5.5): -5.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 190.0±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) =  -4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 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: -4.19 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.19  (KowWin est)
  Log Kaw used:  -21.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4767
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5357  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1056  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7964
   Biowin6 (MITI Non-Linear Model):   0.7197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0357
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.0617 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.51
      Log Koc:  1.836 

 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: -4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.076E+019  hours   (2.532E+018 days)
    Half-Life from Model Lake : 6.629E+020  hours   (2.762E+019 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       2.32e-013       1.51         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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