ChemSpider 2D Image | N-[3-Amino-4-(4-azidophenyl)-2-hydroxybutanoyl]-L-leucine | C16H23N5O4

N-[3-Amino-4-(4-azidophenyl)-2-hydroxybutanoyl]-L-leucine

  • Molecular FormulaC16H23N5O4
  • Average mass349.385 Da
  • Monoisotopic mass349.175018 Da
  • ChemSpider ID116809
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

L-Leucine, N-[3-amino-4-(4-azidophenyl)-2-hydroxy-1-oxobutyl]- [ACD/Index Name]
N-[3-Amino-4-(4-azidophenyl)-2-hydroxybutanoyl]-L-leucin [German] [ACD/IUPAC Name]
N-[3-Amino-4-(4-azidophenyl)-2-hydroxybutanoyl]-L-leucine [ACD/IUPAC Name]
N-[3-Amino-4-(4-azidophényl)-2-hydroxybutanoyl]-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-[3-AMINO-4-(4-AZIDOPHENYL)-2-HYDROXYBUTANAMIDO]-4-METHYLPENTANOIC ACID
(3-Amino-2-hydroxy-4-(para-azidophenyl)-butanoyl)leucine
(3H)-β-Azidobestatin
139915-04-1 [RN]
Azidobestatin

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: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.02
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 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) =  -6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-022  (Modified Grain method)
    Subcooled liquid VP: 1.06E-018 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: -6.17 (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 :   9.31E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.17  (KowWin est)
  Log Kaw used:  -23.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2308
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8448  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0374  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0126
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9727
 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):  1.41E-016 Pa (1.06E-018 mm Hg)
  Log Koa (Koawin est  ): 17.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+010 
       Octanol/air (Koa) model:  4.37E+004 
   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 = 134.5115 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 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: -6.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+022  hours   (4.905E+020 days)
    Half-Life from Model Lake : 1.284E+023  hours   (5.351E+021 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       5.62e-006       1.91         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