ChemSpider 2D Image | L-Prolyl-L-leucyl-N-(4-nitrophenyl)glycinamide | C19H27N5O5

L-Prolyl-L-leucyl-N-(4-nitrophenyl)glycinamide

  • Molecular FormulaC19H27N5O5
  • Average mass405.448 Da
  • Monoisotopic mass405.201233 Da
  • ChemSpider ID5731355

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycinamide, L-prolyl-L-leucyl-N-(4-nitrophenyl)- [ACD/Index Name]
L-Prolyl-L-leucyl-N-(4-nitrophenyl)glycinamid [German] [ACD/IUPAC Name]
L-Prolyl-L-leucyl-N-(4-nitrophenyl)glycinamide [ACD/IUPAC Name]
L-Prolyl-L-leucyl-N-(4-nitrophényl)glycinamide [French] [ACD/IUPAC Name]
(S)-N-((S)-4-methyl-1-((2-((4-nitrophenyl)amino)-2-oxoethyl)amino)-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
219138-16-6 [RN]
CID 7408709
h-pro-leu-gly-pna

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 760.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.7±3.0 kJ/mol
    Flash Point: 413.6±32.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.68
    Polar Surface Area: 145 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 319.9±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-016  (Modified Grain method)
    Subcooled liquid VP: 1.46E-013 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):  91.91
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9759e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.863E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -18.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0338
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9954  (months      )
   Biowin4 (Primary Survey Model) :   3.8140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1657
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0455
 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):  1.95E-011 Pa (1.46E-013 mm Hg)
  Log Koa (Koawin est  ): 19.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+005 
       Octanol/air (Koa) model:  6.3E+006 
   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 = 114.2242 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 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    :  2.572E+004
      Log Koc:  4.410 

 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 = 0.291 (BCF = 1.953)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.338E+016  hours   (2.641E+015 days)
    Half-Life from Model Lake : 6.915E+017  hours   (2.881E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.65e-006       2.25         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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