ChemSpider 2D Image | 2-[5-(1H-Indol-3-yl)-3-phenyl-1H-pyrazol-4-yl]-1H-benzimidazole | C24H17N5

2-[5-(1H-Indol-3-yl)-3-phenyl-1H-pyrazol-4-yl]-1H-benzimidazole

  • Molecular FormulaC24H17N5
  • Average mass375.425 Da
  • Monoisotopic mass375.148407 Da
  • ChemSpider ID10865561

More details:

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

1H-Benzimidazole, 2-[5-(1H-indol-3-yl)-3-phenyl-1H-pyrazol-4-yl]- [ACD/Index Name]
2-[5-(1H-Indol-3-yl)-3-phenyl-1H-pyrazol-4-yl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[5-(1H-Indol-3-yl)-3-phenyl-1H-pyrazol-4-yl]-1H-benzimidazole [ACD/IUPAC Name]
2-[5-(1H-Indol-3-yl)-3-phényl-1H-pyrazol-4-yl]-1H-benzimidazole [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 769.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 351.1±28.6 °C
Index of Refraction: 1.779
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1442.36
ACD/KOC (pH 5.5): 6041.92
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1715.10
ACD/KOC (pH 7.4): 7184.40
Polar Surface Area: 73 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 274.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-018  (Modified Grain method)
    Subcooled liquid VP: 7.96E-015 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):  0.03571
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -15.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6969
   Biowin2 (Non-Linear Model)     :   0.3721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2897
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2818
 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):  1.06E-012 Pa (7.96E-015 mm Hg)
  Log Koa (Koawin est  ): 19.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+006 
       Octanol/air (Koa) model:  1.44E+007 
   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 = 239.3873 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 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    :  2.191E+006
      Log Koc:  6.341 

 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 = 2.884 (BCF = 764.9)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.067E+013  hours   (2.528E+012 days)
    Half-Life from Model Lake : 6.618E+014  hours   (2.758E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0192          1.07         1000       
   Water     11.8            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  12.5            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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