ChemSpider 2D Image | 1-(4-Benzyl-piperazin-1-ylmethyl)-1H-indole-2,3-dione | C20H21N3O2

1-(4-Benzyl-piperazin-1-ylmethyl)-1H-indole-2,3-dione

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID1470698

More details:

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

1-(4-Benzyl-piperazin-1-ylmethyl)-1H-indole-2,3-dione
1-[(4-Benzyl-1-piperazinyl)methyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-[(4-Benzyl-1-piperazinyl)methyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
1-[(4-Benzyl-1-pipérazinyl)méthyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-[(4-benzylpiperazin-1-yl)methyl]-1H-indole-2,3-dione
1H-Indole-2,3-dione, 1-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
1-[(4-benzylpiperazin-1-yl)methyl]indole-2,3-dione
1-{[4-benzylpiperazinyl]methyl}benzo[d]azoline-2,3-dione
83991-57-5 [RN]

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

BAS 00851952 [DBID]
CBDivE_005925 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 219.4±23.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.16
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.37
    ACD/KOC (pH 7.4): 221.89
    Polar Surface Area: 44 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 263.1±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-010  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1642
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.005E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -13.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5156
   Biowin2 (Non-Linear Model)     :   0.1532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9162  (months      )
   Biowin4 (Primary Survey Model) :   2.9981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1821
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9836
 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):  2.2E-006 Pa (1.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  21.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.1996 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1188
      Log Koc:  3.075 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.459E+011  hours   (2.691E+010 days)
    Half-Life from Model Lake : 7.047E+012  hours   (2.936E+011 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       1.42e-006       1.09         1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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