ChemSpider 2D Image | N-[(2-Isopropyl-3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]phenylalanylisoleucine | C27H34N4O5

N-[(2-Isopropyl-3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]phenylalanylisoleucine

  • Molecular FormulaC27H34N4O5
  • Average mass494.583 Da
  • Monoisotopic mass494.252930 Da
  • ChemSpider ID21351440

More details:






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

Isoleucine, N-[[3,4-dihydro-2-(1-methylethyl)-3-oxo-1(2H)-quinoxalinyl]carbonyl]phenylalanyl- [ACD/Index Name]
N-[(2-Isopropyl-3-oxo-3,4-dihydro-1(2H)-chinoxalinyl)carbonyl]phenylalanylisoleucin [German] [ACD/IUPAC Name]
N-[(2-Isopropyl-3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]phenylalanylisoleucine [ACD/IUPAC Name]
N-[(2-Isopropyl-3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)carbonyl]phénylalanylisoleucine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 136.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.95
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 389.0±7.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-022  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.5327
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.07 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 :   2.54E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.807E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -20.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9777
   Biowin2 (Non-Linear Model)     :   0.8450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5724
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2237
 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):  2.45E-016 Pa (1.84E-018 mm Hg)
  Log Koa (Koawin est  ): 24.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+010 
       Octanol/air (Koa) model:  1.19E+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 =  88.2597 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 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    :  3800
      Log Koc:  3.580 

 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: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.126E+019  hours   (2.136E+018 days)
    Half-Life from Model Lake : 5.592E+020  hours   (2.33E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000249        2.91         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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