ChemSpider 2D Image | MFCD00079323 | C10H15N5O4

MFCD00079323

  • Molecular FormulaC10H15N5O4
  • Average mass269.257 Da
  • Monoisotopic mass269.112396 Da
  • ChemSpider ID5360630
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-({[(aminoacetyl)amino]acetyl}amino)-3-(1H-imidazol-4-yl)propanoic acid
(2S)-2-{[N-(2-Ammonioacétyl)glycyl]amino}-3-(1H-imidazol-5-yl)propanoate [French] [ACD/IUPAC Name]
(2S)-2-{[N-(Ammonioacetyl)glycyl]amino}-3-(1H-imidazol-5-yl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-{[N-(Ammonioacetyl)glycyl]amino}-3-(1H-imidazol-5-yl)propanoate [ACD/IUPAC Name]
Glycylglycyl-L-histidine
H-GLY-GLY-HIS-OH
L-Histidine, N-(2-ammonioacetyl)glycyl-, inner salt [ACD/Index Name]
L-Histidine, N-(N-glycylglycyl)-
MFCD00079323
(2S)-2-[2-(2-aminoacetamido)acetamido]-3-(1H-imidazol-4-yl)propanoic acid
More...

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

ZINC01576191 [DBID]

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

Density:
Boiling Point: 813.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.0±3.0 kJ/mol
Flash Point: 446.0±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -2.23
ACD/LogD (pH 5.5): -5.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-016  (Modified Grain method)
    Subcooled liquid VP: 1.47E-012 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):  1.943e+005
       log Kow used: -2.73 (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
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.172E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.73  (KowWin est)
  Log Kaw used:  -18.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3208
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8099  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.1479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3621
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 15.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  1.9E+003 
   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 = 139.8476 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 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    :  10
      Log Koc:  1.000 

 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: -2.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+017  hours   (6.796E+015 days)
    Half-Life from Model Lake : 1.779E+018  hours   (7.414E+016 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       2.34e-007       1.84         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement