ChemSpider 2D Image | 1-Benzyl-N-[3-(4-benzyl-1-piperazinyl)propyl]-2,3-dimethyl-1H-indole-5-carboxamide | C32H38N4O

1-Benzyl-N-[3-(4-benzyl-1-piperazinyl)propyl]-2,3-dimethyl-1H-indole-5-carboxamide

  • Molecular FormulaC32H38N4O
  • Average mass494.670 Da
  • Monoisotopic mass494.304565 Da
  • ChemSpider ID20396312

More details:

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

1-Benzyl-N-[3-(4-benzyl-1-piperazinyl)propyl]-2,3-dimethyl-1H-indol-5-carboxamid [German] [ACD/IUPAC Name]
1-Benzyl-N-[3-(4-benzyl-1-piperazinyl)propyl]-2,3-dimethyl-1H-indole-5-carboxamide [ACD/IUPAC Name]
1-Benzyl-N-[3-(4-benzyl-1-pipérazinyl)propyl]-2,3-diméthyl-1H-indole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Indole-5-carboxamide, 2,3-dimethyl-1-(phenylmethyl)-N-[3-[4-(phenylmethyl)-1-piperazinyl]propyl]- [ACD/Index Name]
1-benzyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dimethyl-1H-indole-5-carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 725.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.4±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 152.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 55.49
ACD/KOC (pH 5.5): 172.71
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2253.29
ACD/KOC (pH 7.4): 7013.23
Polar Surface Area: 41 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 437.1±7.0 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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-016  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  0.004816
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.122E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -17.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6772
   Biowin2 (Non-Linear Model)     :   0.2654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6362  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4971
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8460
 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):  4.8E-011 Pa (3.6E-013 mm Hg)
  Log Koa (Koawin est  ): 23.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+004 
       Octanol/air (Koa) model:  2.2E+011 
   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 = 416.6257 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.484 Min
   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    :  1.471E+008
      Log Koc:  8.168 

 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 = 3.994 (BCF = 9868)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.797E+016  hours   (1.582E+015 days)
    Half-Life from Model Lake : 4.142E+017  hours   (1.726E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       1.97e-007       0.616        1000       
   Water     1.09            4.32e+003    1000       
   Soil      59.3            8.64e+003    1000       
   Sediment  39.6            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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