ChemSpider 2D Image | 4-Azidophenylalanine | C9H10N4O2

4-Azidophenylalanine

  • Molecular FormulaC9H10N4O2
  • Average mass206.201 Da
  • Monoisotopic mass206.080383 Da
  • ChemSpider ID2338505

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-AMINO-3-(4-AZIDOPHENYL)PROPANOIC ACID
33173-53-4 [RN]
4-Azidophenylalanin [German] [ACD/IUPAC Name]
4-Azidophenylalanine [ACD/IUPAC Name]
4-Azidophénylalanine [French] [ACD/IUPAC Name]
para-Azido-L-phenylalanine
p-azido-l-phenylalanine
Phenylalanine, 4-azido- [ACD/Index Name]
(2S)-2-azaniumyl-3-(4-azidophenyl)propanoate
(S)-2-Amino-3-(4-azidophenyl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      4-Azido-L-phenylalanine(p-Azido-L-phenylalanine) is an unnatural amino acid; can be used as an effective vibrational reporter of local protein environments. MedChem Express HY-16714
      Others MedChem Express HY-16714

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 91 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) =  -7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-014  (Modified Grain method)
    Subcooled liquid VP: 4.93E-011 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: -7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1288.9 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 :   4.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.916E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.63  (KowWin est)
  Log Kaw used:  -16.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9301
   Biowin2 (Non-Linear Model)     :   0.9165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0555  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2274
   Biowin6 (MITI Non-Linear Model):   0.1096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0931
 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):  6.57E-009 Pa (4.93E-011 mm Hg)
  Log Koa (Koawin est  ): 9.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  456 
       Octanol/air (Koa) model:  0.000324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2326 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.113 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: -7.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.942E+015  hours   (8.091E+013 days)
    Half-Life from Model Lake : 2.118E+016  hours   (8.827E+014 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       4.84e-007       6.23         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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