ChemSpider 2D Image | 1-[5-(1H-Benzimidazol-2-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1-piperazinyl)ethanone | C23H26N6O

1-[5-(1H-Benzimidazol-2-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1-piperazinyl)ethanone

  • Molecular FormulaC23H26N6O
  • Average mass402.492 Da
  • Monoisotopic mass402.216797 Da
  • ChemSpider ID2409373

More details:

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

1-[5-(1H-Benzimidazol-2-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
1-[5-(1H-Benzimidazol-2-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-methyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
1-[5-(1H-Benzimidazol-2-yl)-3-phényl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-méthyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-(1H-benzimidazol-2-yl)-4,5-dihydro-3-phenyl-1H-pyrazol-1-yl]-2-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-(5-(1h-benzo[d]imidazol-2-yl)-3-phenyl-4,5-dihydro-1h-pyrazol-1-yl)-2-(4-methylpiperazin-1-yl)ethan-1-one
1-(5-(1H-benzo[d]imidazol-2-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
1-[3-(1H-benzimidazol-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
797775-29-2 [RN]

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

BAS 08330352 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.5±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.14
ACD/KOC (pH 7.4): 76.68
Polar Surface Area: 68 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 303.0±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-015  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  38.69
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1914.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.117E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -17.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2735
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8221  (months      )
   Biowin4 (Primary Survey Model) :   2.6959  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4423
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5749
 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):  5.45E-010 Pa (4.09E-012 mm Hg)
  Log Koa (Koawin est  ): 19.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E+003 
       Octanol/air (Koa) model:  1.94E+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 = 294.3858 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.160 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    :  5.997E+005
      Log Koc:  5.778 

 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 = 0.998 (BCF = 9.947)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+016  hours   (9.988E+014 days)
    Half-Life from Model Lake : 2.615E+017  hours   (1.09E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       1.4e-007        0.872        1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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