ChemSpider 2D Image | 2-[3-(4-Bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-benzimidazole | C16H13BrN4

2-[3-(4-Bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-benzimidazole

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID3528622

More details:






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

1H-Benzimidazole, 2-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]- [ACD/Index Name]
2-[3-(4-Bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-benzimidazole [ACD/IUPAC Name]
2-[3-(4-Bromophényl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[3-(4-Bromphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[3-(4-bromophenyl)-2-pyrazolin-5-yl]benzimidazole

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

Density: 1.6±0.1 g/cm3
Boiling Point: 568.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.4±32.9 °C
Index of Refraction: 1.765
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 66.46
ACD/KOC (pH 5.5): 571.39
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.15
ACD/KOC (pH 7.4): 1161.97
Polar Surface Area: 53 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 207.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  3.536
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4748
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0605
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  5.8E-008 Pa (4.35E-010 mm Hg)
  Log Koa (Koawin est  ): 13.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.7 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.9883 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 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    :  1.016E+005
      Log Koc:  5.007 

 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 = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.15E+008  hours   (2.146E+007 days)
    Half-Life from Model Lake : 5.618E+009  hours   (2.341E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0279          1.56         1000       
   Water     13.7            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  2.33            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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