ChemSpider 2D Image | 2,2'-(3-Phenyl-1,2-butanediyl)bis(1H-benzimidazole) | C24H22N4

2,2'-(3-Phenyl-1,2-butanediyl)bis(1H-benzimidazole)

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID2114864

More details:

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

1H-Benzimidazole, 2,2'-[1-(1-phenylethyl)-1,2-ethanediyl]bis- [ACD/Index Name]
2,2'-(3-Phenyl-1,2-butandiyl)bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-(3-Phenyl-1,2-butanediyl)bis(1H-benzimidazole) [ACD/IUPAC Name]
2,2'-(3-Phényl-1,2-butanediyl)bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
2-[1-(1H-1,3-benzodiazol-2-yl)-3-phenylbutan-2-yl]-1H-1,3-benzodiazole
2,2'-(3-phenyl-1,2-butanediyl)bis-1H-benzimidazole
2,2'-(3-phenylbutane-1,2-diyl)bis(1H-benzimidazole)
2,2'-(3-phenylbutane-1,2-diyl)bis(1H-benzo[d]imidazole)
2,2'-(3-phenylbutane-1,2-diyl)bis-1H-benzimidazole
2-[1-(1H-benzimidazol-2-yl)-3-phenylbutan-2-yl]-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40093572 [DBID]
EU-0010683 [DBID]
MLS000573149 [DBID]
SMR000185083 [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: 681.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 306.9±24.5 °C
    Index of Refraction: 1.724
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 85.82
    ACD/KOC (pH 5.5): 506.33
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.39
    ACD/KOC (pH 7.4): 2916.81
    Polar Surface Area: 57 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 289.5±3.0 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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  0.004555
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -10.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8652
   Biowin2 (Non-Linear Model)     :   0.7917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1868  (months      )
   Biowin4 (Primary Survey Model) :   3.1183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3461
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5504
 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):  8.47E-009 Pa (6.35E-011 mm Hg)
  Log Koa (Koawin est  ): 16.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  354 
       Octanol/air (Koa) model:  8.41E+003 
   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 = 186.1266 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 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    :  1.043E+006
      Log Koc:  6.018 

 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 = 3.739 (BCF = 5487)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+009  hours   (1.112E+008 days)
    Half-Life from Model Lake : 2.911E+010  hours   (1.213E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0111          1.38         1000       
   Water     3.57            1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  49.6            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

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