ChemSpider 2D Image | Fellutanine A | C22H20N4O2

Fellutanine A

  • Molecular FormulaC22H20N4O2
  • Average mass372.420 Da
  • Monoisotopic mass372.158630 Da
  • ChemSpider ID5441459

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3,6-Bis(1H-indol-3-ylmethyl)-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3,6-Bis(1H-indol-3-ylméthyl)-2,5-pipérazinedione [French] [ACD/IUPAC Name]
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
2,5-Piperazinedione, 3,6-bis(1H-indol-3-ylmethyl)-, (3S,6S)- [ACD/Index Name]
20829-55-4 [RN]
Cyclo(L-Trp-L-Trp)
Cyclo-L-Trp-L-Trp
Fellutanine A
(3S,6S)-3,6-bis((1H-Indol-3-yl)methyl)piperazine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04073922 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 813.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 118.2±3.0 kJ/mol
    Flash Point: 445.7±32.9 °C
    Index of Refraction: 1.724
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.15
    ACD/KOC (pH 5.5): 298.65
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.15
    ACD/KOC (pH 7.4): 298.65
    Polar Surface Area: 90 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 273.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-016  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  16.81
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.723E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -16.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0999
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1180  (months      )
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1469
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4186
 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):  2.87E-011 Pa (2.15E-013 mm Hg)
  Log Koa (Koawin est  ): 18.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+005 
       Octanol/air (Koa) model:  4E+005 
   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 = 232.9603 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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    :  1.072E+006
      Log Koc:  6.030 

 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 = 0.490 (BCF = 3.093)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.12E+015  hours   (8.833E+013 days)
    Half-Life from Model Lake : 2.313E+016  hours   (9.636E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.6e-005        1.1          1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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