ChemSpider 2D Image | MFCD00672388 | C15H20N2O2

MFCD00672388

  • Molecular FormulaC15H20N2O2
  • Average mass260.332 Da
  • Monoisotopic mass260.152466 Da
  • ChemSpider ID5429202

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-3-(2-Methylpropyl)-6-(phenylmethyl)-2,5-piperazinedione
(3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione
(3S,6S)-3-Benzyl-6-isobutyl-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3-Benzyl-6-isobutyl-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3-Benzyl-6-isobutyl-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 3-(2-methylpropyl)-6-(phenylmethyl)-, (3S,6S)- [ACD/Index Name]
2,5-Piperazinedione, 3-(2-methylpropyl)-6-(phenylmethyl)-, (3S-cis)-
2,5-Piperazinedione, 3-benzyl-6-isobutyl-, (3S,6S)-
7280-77-5 [RN]
Cyclo(-Leu-Phe)
More...

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

ZINC04026203 [DBID]
  • 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 benzyl and isobutyl groups (the 3; S,6S-d iastereomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71608
      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 benzyl and isobutyl groups (the 3<stereo> S</stereo>,6<stereo>S</stereo>-diastereomer). ChEBI CHEBI:71608
      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 benzyl and isobutyl groups (the 3S,6S-dia stereomer). ChEBI CHEBI:71608

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 205.3±28.3 °C
Index of Refraction: 1.519
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.69
ACD/KOC (pH 5.5): 135.61
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.69
ACD/KOC (pH 7.4): 135.61
Polar Surface Area: 58 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 240.8±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.87E-008 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):  2315
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8501.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.244E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -7.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2267
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8194  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9005
 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):  5.16E-006 Pa (3.87E-008 mm Hg)
  Log Koa (Koawin est  ): 8.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3640 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3709
      Log Koc:  3.569 

 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 = 0.158 (BCF = 1.439)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+006  hours   (6.893E+004 days)
    Half-Life from Model Lake : 1.805E+007  hours   (7.52E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       0.133           6.21         1000       
   Water     41.6            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 891 hr

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