ChemSpider 2D Image | N-[4-(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-propyl-1H-benzimidazol-2-amine | C32H31N5

N-[4-(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-propyl-1H-benzimidazol-2-amine

  • Molecular FormulaC32H31N5
  • Average mass485.622 Da
  • Monoisotopic mass485.257935 Da
  • ChemSpider ID3001851

More details:

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

1H-Benzimidazol-2-amine, N-[[4-(4,5-dihydro-3,5-diphenyl-1H-pyrazol-1-yl)phenyl]methyl]-1-propyl- [ACD/Index Name]
N-[4-(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-propyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-[4-(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-propyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-[4-(3,5-Diphényl-4,5-dihydro-1H-pyrazol-1-yl)benzyl]-1-propyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
[4-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-benzyl]-(1-propyl-1H-benzoimidazol-2-yl)-amine
364742-64-3 [RN]
AC1MXYC6
AGN-PC-0607FQ
AKOS005388091
MCULE-8814486403
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 692.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.6±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 151.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 2178.48
    ACD/KOC (pH 5.5): 3747.14
    ACD/LogD (pH 7.4): 6.26
    ACD/BCF (pH 7.4): 32103.49
    ACD/KOC (pH 7.4): 55220.18
    Polar Surface Area: 45 Å2
    Polarizability: 60.1±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 410.8±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) =  8.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-016  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  2.72e-005
       log Kow used: 8.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1855e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.541E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.80  (KowWin est)
  Log Kaw used:  -11.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5388
   Biowin2 (Non-Linear Model)     :   0.1001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   3.0485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6889
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8450
 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):  5E-011 Pa (3.75E-013 mm Hg)
  Log Koa (Koawin est  ): 20.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E+004 
       Octanol/air (Koa) model:  5.94E+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 = 250.3071 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  2.3E+008
      Log Koc:  8.362 

 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 = 2.349 (BCF = 223.2)
       log Kow used: 8.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+010  hours   (8.426E+008 days)
    Half-Life from Model Lake : 2.206E+011  hours   (9.192E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0097          1.03         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

    Click to predict properties on the Chemicalize site


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