ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-5-methyl-4-(1-naphthylmethyl)-2,4-dihydro-3H-pyrazol-3-one | C22H18N4O

2-(1H-Benzimidazol-2-yl)-5-methyl-4-(1-naphthylmethyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC22H18N4O
  • Average mass354.405 Da
  • Monoisotopic mass354.148071 Da
  • ChemSpider ID2254810

More details:

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

2-(1H-Benzimidazol-2-yl)-5-methyl-4-(1-naphthylmethyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-5-methyl-4-(1-naphthylmethyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-5-méthyl-4-(1-naphtylméthyl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(1H-benzimidazol-2-yl)-2,4-dihydro-5-methyl-4-(1-naphthalenylmethyl)- [ACD/Index Name]
1-benzimidazol-2-yl-3-methyl-4-(naphthylmethyl)-2-pyrazolin-5-one
2-(1H-benzimidazol-2-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-2,4-dihydro-3H-pyrazol-3-one
2-(1H-benzimidazol-2-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-4H-pyrazol-3-one
2-(1H-Benzoimidazol-2-yl)-5-methyl-4-naphthalen-1-ylmethyl-2,4-dihydro-pyrazol-3-one
726201-07-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.0±25.4 °C
    Index of Refraction: 1.721
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 145.40
    ACD/KOC (pH 5.5): 796.40
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 639.84
    ACD/KOC (pH 7.4): 3504.69
    Polar Surface Area: 61 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 265.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-015  (Modified Grain method)
    Subcooled liquid VP: 5.85E-012 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):  0.01975
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -11.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6335
   Biowin2 (Non-Linear Model)     :   0.1905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2947
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3756
 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):  7.8E-010 Pa (5.85E-012 mm Hg)
  Log Koa (Koawin est  ): 16.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+003 
       Octanol/air (Koa) model:  1.21E+004 
   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 = 205.2187 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  7.374E+005
      Log Koc:  5.868 

 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 = 3.231 (BCF = 1702)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+010  hours   (7.154E+008 days)
    Half-Life from Model Lake : 1.873E+011  hours   (7.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0276          1.25         1000       
   Water     9.81            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  28.4            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement