ChemSpider 2D Image | (3S,6S)-3-Benzyl-1-methyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazinedione | C21H20N4O4

(3S,6S)-3-Benzyl-1-methyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazinedione

  • Molecular FormulaC21H20N4O4
  • Average mass392.408 Da
  • Monoisotopic mass392.148468 Da
  • ChemSpider ID9276392

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-3-Benzyl-1-methyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-3-Benzyl-1-methyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-3-Benzyl-1-méthyl-6-[(4-nitro-1H-indol-3-yl)méthyl]-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 1-methyl-6-[(4-nitro-1H-indol-3-yl)methyl]-3-(phenylmethyl)-, (3S,6S)- [ACD/Index Name]
140111-05-3 [RN]
Thaxtomin C

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 732.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.9±3.0 kJ/mol
    Flash Point: 396.7±32.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.90
    ACD/KOC (pH 5.5): 252.09
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.90
    ACD/KOC (pH 7.4): 252.08
    Polar Surface Area: 111 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 287.4±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-012 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):  70.92
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.683E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -14.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9134
   Biowin2 (Non-Linear Model)     :   0.9632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   3.4519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4018
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3987
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 16.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  6.92E+003 
   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 =  75.8638 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 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    :  2.602E+005
      Log Koc:  5.415 

 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 = 0.465 (BCF = 2.918)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.127E+013  hours   (1.72E+012 days)
    Half-Life from Model Lake : 4.503E+014  hours   (1.876E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000404        3.38         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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