ChemSpider 2D Image | 2-[4-(Diphenylmethyl)-1-piperazinyl]-1-methyl-1H-benzimidazole | C25H26N4

2-[4-(Diphenylmethyl)-1-piperazinyl]-1-methyl-1H-benzimidazole

  • Molecular FormulaC25H26N4
  • Average mass382.501 Da
  • Monoisotopic mass382.215759 Da
  • ChemSpider ID839538

More details:

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

1H-Benzimidazole, 2-[4-(diphenylmethyl)-1-piperazinyl]-1-methyl- [ACD/Index Name]
2-[4-(Diphenylmethyl)-1-piperazinyl]-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[4-(Diphenylmethyl)-1-piperazinyl]-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-[4-(Diphénylméthyl)-1-pipérazinyl]-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.3±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 119.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 50.59
ACD/KOC (pH 5.5): 166.41
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 1816.00
ACD/KOC (pH 7.4): 5973.33
Polar Surface Area: 24 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 328.5±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-012  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  0.8935
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5405 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 :   2.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -11.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4111
   Biowin2 (Non-Linear Model)     :   0.0366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8883  (months      )
   Biowin4 (Primary Survey Model) :   2.7296  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4109
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7398
 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):  1.02E-007 Pa (7.66E-010 mm Hg)
  Log Koa (Koawin est  ): 16.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  7.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.1660 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.909 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.426E+006
      Log Koc:  6.646 

 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 = 3.493 (BCF = 3115)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+009  hours   (2.03E+008 days)
    Half-Life from Model Lake : 5.316E+010  hours   (2.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.00128         0.764        1000       
   Water     4.41            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  34.3            1.3e+004     0          
     Persistence Time: 4e+003 hr

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