ChemSpider 2D Image | Glycyl-4-azido-2-nitro-L-phenylalanine | C11H12N6O5

Glycyl-4-azido-2-nitro-L-phenylalanine

  • Molecular FormulaC11H12N6O5
  • Average mass308.250 Da
  • Monoisotopic mass308.086914 Da
  • ChemSpider ID163592
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Glycyl-4-azido-2-nitro-L-phenylalanin [German] [ACD/IUPAC Name]
Glycyl-4-azido-2-nitro-L-phenylalanine [ACD/IUPAC Name]
Glycyl-4-azido-2-nitro-L-phénylalanine [French] [ACD/IUPAC Name]
L-Phenylalanine, glycyl-4-azido-2-nitro- [ACD/Index Name]
(2S)-2-[(2-aminoacetyl)amino]-3-(4-azido-2-nitrophenyl)propanoic acid
77430-28-5 [RN]
Gly-4-azido-2-nitro-phe
glycyl-4-azido-2-nitro-phenylalanine
L-Phenylalanine, 4-azido-N-glycyl-2-nitro-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 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) =  -5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-018  (Modified Grain method)
    Subcooled liquid VP: 1.52E-014 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: -5.92 (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 :   1.14E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.92  (KowWin est)
  Log Kaw used:  -24.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7866
   Biowin2 (Non-Linear Model)     :   0.7558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0960
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5674
 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):  2.03E-012 Pa (1.52E-014 mm Hg)
  Log Koa (Koawin est  ): 18.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+006 
       Octanol/air (Koa) model:  6.34E+005 
   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 =  42.2610 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.037 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: -5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.032E+022  hours   (3.763E+021 days)
    Half-Life from Model Lake : 9.853E+023  hours   (4.105E+022 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       2.81e-011       6.07         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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