ChemSpider 2D Image | cyclo(l-leu-l-trp) | C17H21N3O2

cyclo(l-leu-l-trp)

  • Molecular FormulaC17H21N3O2
  • Average mass299.367 Da
  • Monoisotopic mass299.163391 Da
  • ChemSpider ID2339563
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,6S)-3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione
(3S,6S)-3-(1H-Indol-3-ylmethyl)-6-isobutyl-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3-(1H-Indol-3-ylmethyl)-6-isobutyl-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3-(1H-Indol-3-ylméthyl)-6-isobutyl-2,5-pipérazinedione [French] [ACD/IUPAC Name]
(3S,6S)-3-(1H-Indol-3-ylmethyl)-6-isobutylpiperazine-2,5-dione
15136-34-2 [RN]
2,5-Piperazinedione, 3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-, (3S,6S)- [ACD/Index Name]
cyclo(l-leu-l-trp)
(3S,6S)-3-(1H-Indol-3-ylmethyl)-6-isobutyl-piperazine-2,5-dione
2,5-Piperazinedione, 3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-, (3S-cis)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04899875 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 635.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.0±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.16
    ACD/KOC (pH 5.5): 156.38
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.16
    ACD/KOC (pH 7.4): 156.38
    Polar Surface Area: 74 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 253.2±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) =  1.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  576.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  248.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
        Subcooled liquid VP: 2.94E-010 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):  1225
           log Kow used: 1.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2733.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.39E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.537E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.18  (KowWin est)
      Log Kaw used:  -11.416  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.596
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0800
       Biowin2 (Non-Linear Model)     :   0.9911
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3543  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7581  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0846
       Biowin6 (MITI Non-Linear Model):   0.0228
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1187
     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):  3.92E-008 Pa (2.94E-010 mm Hg)
      Log Koa (Koawin est  ): 12.596
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  76.5 
           Octanol/air (Koa) model:  0.968 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.987 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 236.5189 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.543 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    :  2.279E+004
          Log Koc:  4.358 
    
     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 = 0.206 (BCF = 1.606)
           log Kow used: 1.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.079E+010  hours   (4.495E+008 days)
        Half-Life from Model Lake : 1.177E+011  hours   (4.904E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.00547         1.09         1000       
       Water     38.9            900          1000       
       Soil      61.1            1.8e+003     1000       
       Sediment  0.0859          8.1e+003     0          
         Persistence Time: 1.04e+003 hr
    
    
    
    
                        

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