ChemSpider 2D Image | 1-Phenyl-2-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1H-benzimidazol-1-yl)ethanone | C28H28N4O

1-Phenyl-2-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1H-benzimidazol-1-yl)ethanone

  • Molecular FormulaC28H28N4O
  • Average mass436.548 Da
  • Monoisotopic mass436.226318 Da
  • ChemSpider ID4852267

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Phenyl-2-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1H-benzimidazol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-Phenyl-2-(2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1H-benzimidazol-1-yl)ethanone [ACD/IUPAC Name]
1-Phényl-2-(2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}-1H-benzimidazol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-phenyl-2-[2-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]-1H-benzimidazol-1-yl]- [ACD/Index Name]
1-phenyl-2-[2-[4-(3-phenylprop-2-enyl)-1-piperazinyl]-1-benzimidazolyl]ethanone
1-Phenyl-2-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzimidazol-1-yl]ethanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.4±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 134.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 150.85
ACD/KOC (pH 5.5): 422.58
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5532.06
ACD/KOC (pH 7.4): 15497.44
Polar Surface Area: 41 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 374.7±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-011 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):  0.4337
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.192E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -13.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3922
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6294  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3334
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1803
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 19.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  5.58E+006 
   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 = 378.1334 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 385.7334 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.366 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.965 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.779E+006
      Log Koc:  6.444 

 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 = 2.633 (BCF = 429.9)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.323E+012  hours   (1.801E+011 days)
    Half-Life from Model Lake : 4.716E+013  hours   (1.965E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       4.67e-005       0.581        1000       
   Water     2.13            4.32e+003    1000       
   Soil      72.7            8.64e+003    1000       
   Sediment  25.1            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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