ChemSpider 2D Image | 3-{3-[4-(2-Phenylpropyl)-1-piperazinyl]propyl}-5-(4H-1,2,4-triazol-4-yl)-1H-indole | C26H32N6

3-{3-[4-(2-Phenylpropyl)-1-piperazinyl]propyl}-5-(4H-1,2,4-triazol-4-yl)-1H-indole

  • Molecular FormulaC26H32N6
  • Average mass428.573 Da
  • Monoisotopic mass428.268860 Da
  • ChemSpider ID8749957

More details:

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

1H-Indole, 3-[3-[4-(2-phenylpropyl)-1-piperazinyl]propyl]-5-(4H-1,2,4-triazol-4-yl)- [ACD/Index Name]
3-{3-[4-(2-Phenylpropyl)-1-piperazinyl]propyl}-5-(4H-1,2,4-triazol-4-yl)-1H-indol [German] [ACD/IUPAC Name]
3-{3-[4-(2-Phenylpropyl)-1-piperazinyl]propyl}-5-(4H-1,2,4-triazol-4-yl)-1H-indole [ACD/IUPAC Name]
3-{3-[4-(2-Phénylpropyl)-1-pipérazinyl]propyl}-5-(4H-1,2,4-triazol-4-yl)-1H-indole [French] [ACD/IUPAC Name]
3-{3-[4-(2-phenylpropyl)piperazin-1-yl]propyl}-5-(4H-1,2,4-triazol-4-yl)-1H-indole
3-{3-[4-(2-Phenyl-propyl)-piperazin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CHEMBL162722

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.1±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 130.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 11.18
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 85.28
ACD/KOC (pH 7.4): 571.38
Polar Surface Area: 53 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 353.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  12.28
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -17.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3704
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6148  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5212  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4800
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8300
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 21.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  9.93E+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 = 405.9455 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.971 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    :  1.809E+008
      Log Koc:  8.258 

 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 = 2.209 (BCF = 162)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+016  hours   (1.387E+015 days)
    Half-Life from Model Lake : 3.633E+017  hours   (1.514E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       7.58e-010       0.632        1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement