ChemSpider 2D Image | FN-439 | C23H34N6O6

FN-439

  • Molecular FormulaC23H34N6O6
  • Average mass490.553 Da
  • Monoisotopic mass490.253998 Da
  • ChemSpider ID17346264

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

124168-73-6 [RN]
D-Alaninamide, N-(4-aminobenzoyl)glycyl-L-prolyl-D-leucyl-N-hydroxy- [ACD/Index Name]
FN-439
MFCD00237459
N-(4-Aminobenzoyl)glycyl-L-prolyl-D-leucyl-N-hydroxy-D-alaninamid [German] [ACD/IUPAC Name]
N-(4-Aminobenzoyl)glycyl-L-prolyl-D-leucyl-N-hydroxy-D-alaninamide [ACD/IUPAC Name]
N-(4-Aminobenzoyl)glycyl-L-prolyl-D-leucyl-N-hydroxy-D-alaninamide [French] [ACD/IUPAC Name]
(2R)-2-((2R)-2-((S)-1-(2-(4-Aminobenzamido)acetyl)pyrrolidine-2-carboxamido)-5-(hydroxyamino)-4-methyl-5-oxopentanamido)propanoic acid
(2S)-1-[2-[(4-aminobenzoyl)amino]acetyl]-N-[(2R)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
4-Abz-Gly-Pro-D-Leu-D-Ala-NHOH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4336_SIGMA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.583
    Molar Refractivity: 127.2±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 7
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: -0.69
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.11
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.97
    Polar Surface Area: 183 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 380.7±3.0 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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  901.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-027  (Modified Grain method)
    Subcooled liquid VP: 2.14E-023 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):  1323
       log Kow used: -1.78 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -29.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1209
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7633  (months      )
   Biowin4 (Primary Survey Model) :   3.8533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3459
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0998
 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):  2.85E-021 Pa (2.14E-023 mm Hg)
  Log Koa (Koawin est  ): 28.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+015 
       Octanol/air (Koa) model:  2.91E+015 
   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 = 170.5186 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 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    :  1.551E+005
      Log Koc:  5.191 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.792E+028  hours   (1.58E+027 days)
    Half-Life from Model Lake : 4.136E+029  hours   (1.723E+028 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       5.26e-008       1.51         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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