ChemSpider 2D Image | N-Benzyl-2-(2-phenyl-1H-benzimidazol-1-yl)aniline | C26H21N3

N-Benzyl-2-(2-phenyl-1H-benzimidazol-1-yl)aniline

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID2035553

More details:

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

Benzenemethanamine, N-[2-(2-phenyl-1H-benzimidazol-1-yl)phenyl]- [ACD/Index Name]
N-Benzyl-2-(2-phenyl-1H-benzimidazol-1-yl)anilin [German] [ACD/IUPAC Name]
N-Benzyl-2-(2-phenyl-1H-benzimidazol-1-yl)aniline [ACD/IUPAC Name]
N-Benzyl-2-(2-phényl-1H-benzimidazol-1-yl)aniline [French] [ACD/IUPAC Name]
325684-47-7 [RN]
AC1MBPS2
AGN-PC-0KKK0F
AKOS004909365
MCULE-3760401991
MFCD02599426
More...

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

AP-372/40662045 [DBID]
ZINC02182704 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 596.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.8±30.7 °C
Index of Refraction: 1.649
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 12961.17
ACD/KOC (pH 5.5): 30176.62
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13570.94
ACD/KOC (pH 7.4): 31596.30
Polar Surface Area: 30 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.5±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  0.04823
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -12.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5912
   Biowin2 (Non-Linear Model)     :   0.3471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4704
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7304
 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):  9.19E-009 Pa (6.89E-011 mm Hg)
  Log Koa (Koawin est  ): 18.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  327 
       Octanol/air (Koa) model:  5.92E+005 
   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 = 109.9340 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 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    :  2.59E+006
      Log Koc:  6.413 

 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 = 3.767 (BCF = 5842)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.77E+011  hours   (7.375E+009 days)
    Half-Life from Model Lake : 1.931E+012  hours   (8.045E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000629        2.33         1000       
   Water     4.02            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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