ChemSpider 2D Image | MFCD00036774 | C19H25N5O8


  • Molecular FormulaC19H25N5O8
  • Average mass451.431 Da
  • Monoisotopic mass451.170319 Da
  • ChemSpider ID4588419
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

257-823-5 [EINECS]
52299-14-6 [RN]
L-Alaninamide, N-(3-carboxy-1-oxopropyl)-L-alanyl-L-alanyl-N-(4-nitrophenyl)- [ACD/Index Name]
N-(3-Carboxypropanoyl)-L-alanyl-L-alanyl-N-(4-nitrophenyl)-L-alaninamid [German] [ACD/IUPAC Name]
N-(3-Carboxypropanoyl)-L-alanyl-L-alanyl-N-(4-nitrophenyl)-L-alaninamide [ACD/IUPAC Name]
N-(3-Carboxypropanoyl)-L-alanyl-L-alanyl-N-(4-nitrophényl)-L-alaninamide [French] [ACD/IUPAC Name]
N-Succinyl-L-alanyl-L-alanyl-L-alanine 4-nitroanilide
N-Succinyl-tri-L-alanine 4-nitroanilide

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

2928351 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 923.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 140.7±3.0 kJ/mol
    Flash Point: 512.3±34.3 °C
    Index of Refraction: 1.584
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 13
    #H bond donors: 5
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): -1.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.85
    ACD/LogD (pH 7.4): -3.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 200 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 329.5±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) =  -0.55
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  827.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-020  (Modified Grain method)
        Subcooled liquid VP: 5.63E-017 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):  86.27
           log Kow used: -0.55 (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:
           Neutral Organics-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.63E-028  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.574E-023 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.55  (KowWin est)
      Log Kaw used:  -25.969  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  25.419
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1409
       Biowin2 (Non-Linear Model)     :   0.9959
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1797  (months      )
       Biowin4 (Primary Survey Model) :   4.2953  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1499
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.5287
     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):  7.51E-015 Pa (5.63E-017 mm Hg)
      Log Koa (Koawin est  ): 25.419
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4E+008 
           Octanol/air (Koa) model:  6.44E+012 
       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 =  41.6531 E-12 cm3/molecule-sec
          Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.081 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    :  2460
          Log Koc:  3.391 
     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: -0.55 (estimated)
     Volatilization from Water:
        Henry LC:  2.63E-028 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.73E+024  hours   (1.971E+023 days)
        Half-Life from Model Lake :  5.16E+025  hours   (2.15E+024 days)
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.53e-010       6.16         1000       
       Water     49.3            1.44e+003    1000       
       Soil      50.6            2.88e+003    1000       
       Sediment  0.0961          1.3e+004     0          
         Persistence Time: 1.17e+003 hr

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