ChemSpider 2D Image | 2-[(2-Biphenylyloxy)methyl]-1-(4-methylphenyl)-1H-benzimidazole | C27H22N2O

2-[(2-Biphenylyloxy)methyl]-1-(4-methylphenyl)-1H-benzimidazole

  • Molecular FormulaC27H22N2O
  • Average mass390.476 Da
  • Monoisotopic mass390.173218 Da
  • ChemSpider ID2662614

More details:

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

1H-Benzimidazole, 2-[([1,1'-biphenyl]-2-yloxy)methyl]-1-(4-methylphenyl)- [ACD/Index Name]
2-[(2-Biphenylyloxy)methyl]-1-(4-methylphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(2-Biphenylyloxy)methyl]-1-(4-methylphenyl)-1H-benzimidazole [ACD/IUPAC Name]
2-[(2-Biphénylyloxy)méthyl]-1-(4-méthylphényl)-1H-benzimidazole [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 304.0±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42748.55
ACD/KOC (pH 5.5): 70913.90
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 44729.71
ACD/KOC (pH 7.4): 74200.38
Polar Surface Area: 27 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 345.5±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  0.003038
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -10.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2253  (months      )
   Biowin4 (Primary Survey Model) :   3.2978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1289
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7691
 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):  8.16E-009 Pa (6.12E-011 mm Hg)
  Log Koa (Koawin est  ): 17.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  1.4E+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 = 118.1901 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 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    :  7.601E+006
      Log Koc:  6.881 

 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 = 4.675 (BCF = 4.731e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+009  hours   (8.944E+007 days)
    Half-Life from Model Lake : 2.342E+010  hours   (9.757E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0121          2.17         1000       
   Water     1.42            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 5.17e+003 hr

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