ChemSpider 2D Image | N-[(3-Oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]-L-leucyl-L-leucine | C21H30N4O5

N-[(3-Oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]-L-leucyl-L-leucine

  • Molecular FormulaC21H30N4O5
  • Average mass418.487 Da
  • Monoisotopic mass418.221619 Da
  • ChemSpider ID5446244

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Leucine, N-[(3,4-dihydro-3-oxo-1(2H)-quinoxalinyl)carbonyl]-L-leucyl- [ACD/Index Name]
N-[(3-Oxo-3,4-dihydro-1(2H)-chinoxalinyl)carbonyl]-L-leucyl-L-leucin [German] [ACD/IUPAC Name]
N-[(3-Oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]-L-leucyl-L-leucine [ACD/IUPAC Name]
N-[(3-Oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]-L-leucyl-L-leucine [French] [ACD/IUPAC Name]
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
956398-10-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 737.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.0±3.0 kJ/mol
    Flash Point: 400.0±32.9 °C
    Index of Refraction: 1.551
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 128 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 343.6±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-017  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  47.66
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2816.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.948E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -19.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0413
   Biowin2 (Non-Linear Model)     :   0.9566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5305  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5443
 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):  1.71E-011 Pa (1.28E-013 mm Hg)
  Log Koa (Koawin est  ): 21.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+005 
       Octanol/air (Koa) model:  8.75E+008 
   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 =  42.3975 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.027 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    :  460.9
      Log Koc:  2.664 

 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: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+018  hours   (7.619E+016 days)
    Half-Life from Model Lake : 1.995E+019  hours   (8.312E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       1.05e-007       6.06         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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