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Search term: cyclo(L-leucyl-L-leucyl) (Found by approved synonym)
ChemSpider 2D Image | Cyclo(leucylleucine) | C12H22N2O2

Cyclo(leucylleucine)

  • Molecular FormulaC12H22N2O2
  • Average mass226.315 Da
  • Monoisotopic mass226.168121 Da
  • ChemSpider ID167249

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-3,6-Diisobutyl-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3,6-Diisobutyl-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3,6-Diisobutyl-2,5-pipérazinedione [French] [ACD/IUPAC Name]
(3S,6S)-3,6-diisobutylpiperazine-2,5-dione
2,5-Piperazinedione, 3,6-bis(2-methylpropyl)-, (3S,6S)- [ACD/Index Name]
952-45-4 [RN]
Cyclo(leucylleucine)
cyclo(L-leucyl-L-leucyl)
(3S)-cis-3,6-diisobutylpiperazine-2,5-dione
(3s,6s)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3<stereo>S</stereo>, 6<stereo>S</stereo>-diastereomer). ChEBI CHEBI:67269
      A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,; 6S-diastereomer ). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67269
      A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer). ChEBI CHEBI:67269

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 177.9±26.9 °C
Index of Refraction: 1.448
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 93.84
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 4.00
ACD/KOC (pH 7.4): 93.84
Polar Surface Area: 58 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 233.4±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.87E-007 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):  6523
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82585 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.998E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -6.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0601
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.1470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8188
 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):  0.000132 Pa (9.87E-007 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0774 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.9
      Log Koc:  2.686 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.306E+004  hours   (2211 days)
    Half-Life from Model Lake :  5.79E+005  hours   (2.412E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.216           6.41         1000       
   Water     46              900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0939          8.1e+003     0          
     Persistence Time: 784 hr

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