ChemSpider 2D Image | 1-(4-Benzyl-1-piperazinyl)-2-(5-nitro-1H-indol-3-yl)-1,2-ethanedione | C21H20N4O4

1-(4-Benzyl-1-piperazinyl)-2-(5-nitro-1H-indol-3-yl)-1,2-ethanedione

  • Molecular FormulaC21H20N4O4
  • Average mass392.408 Da
  • Monoisotopic mass392.148468 Da
  • ChemSpider ID2074115

More details:

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

1-(4-Benzyl-1-piperazinyl)-2-(5-nitro-1H-indol-3-yl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-(4-Benzyl-1-piperazinyl)-2-(5-nitro-1H-indol-3-yl)-1,2-ethanedione [ACD/IUPAC Name]
1-(4-Benzyl-1-pipérazinyl)-2-(5-nitro-1H-indol-3-yl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1-(5-Nitro-1H-indol-3-yl)-2-[4-(phenylmethyl)-1-piperazinyl]-1,2-ethanedione
1,2-Ethanedione, 1-(5-nitro-1H-indol-3-yl)-2-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
334973-49-8 [RN]
1-(4-Benzylpiperazin-1-yl)-2-(5-nitro-1H-indol-3-yl)ethane-1,2-dione
1-(4-benzylpiperazino)-2-(5-nitro-1h-indol-3-yl)ethane-1,2-dione
3-[(4-Benzylpiperazin-1-yl)(oxo)acetyl]-5-nitro-1H-indole, 1-Benzyl-4-[(5-nitro-1H-indol-3-yl)(oxo)acetyl]piperazine
3-[(4-Benzylpiperazin-1-yl)(oxo)acetyl]-5-nitro-1H-indole; 1-Benzyl-4-[(5-nitro-1H-indol-3-yl)(oxo)acetyl]piperazine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 608.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.1±34.3 °C
Index of Refraction: 1.690
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 8.63
ACD/KOC (pH 5.5): 105.01
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.51
ACD/KOC (pH 7.4): 468.76
Polar Surface Area: 102 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 281.8±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  40.04
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.532E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -19.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3887
   Biowin2 (Non-Linear Model)     :   0.0571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8754  (months      )
   Biowin4 (Primary Survey Model) :   3.0955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5039
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1488
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 21.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  5.86E+008 
   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 = 135.2953 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 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    :  2.679E+004
      Log Koc:  4.428 

 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 = 0.689 (BCF = 4.886)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+018  hours   (7.481E+016 days)
    Half-Life from Model Lake : 1.959E+019  hours   (8.161E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.8e-011        1.9          1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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