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ChemSpider 2D Image | 2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylene)]bis(1H-benzimidazole) | C24H22N4


  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID945298

More details:

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

1H-Benzimidazole, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis(methylene)]bis- [ACD/Index Name]
2,2'-[(2,5-Dimethyl-1,4-phenylen)dimethylen]bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylene)]bis(1H-benzimidazole) [ACD/IUPAC Name]
2,2'-[(2,5-Diméthyl-1,4-phénylène)diméthylène]bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
332056-27-6 [RN]

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

BAS 00874175 [DBID]
ZINC00842898 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 720.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 325.6±25.8 °C
    Index of Refraction: 1.719
    Molar Refractivity: 115.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 1489.77
    ACD/KOC (pH 5.5): 3404.98
    ACD/LogD (pH 7.4): 5.75
    ACD/BCF (pH 7.4): 13720.28
    ACD/KOC (pH 7.4): 31358.62
    Polar Surface Area: 57 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 292.1±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) =  6.08
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  616.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.04E-014  (Modified Grain method)
        Subcooled liquid VP: 2.74E-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):  0.002449
           log Kow used: 6.08 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0027828 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.41E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.189E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.08  (KowWin est)
      Log Kaw used:  -11.006  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.086
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7918
       Biowin2 (Non-Linear Model)     :   0.5283
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0899  (months      )
       Biowin4 (Primary Survey Model) :   3.0449  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3244
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1053
     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):  3.65E-009 Pa (2.74E-011 mm Hg)
      Log Koa (Koawin est  ): 17.086
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  821 
           Octanol/air (Koa) model:  2.99E+004 
       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 = 199.9395 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.642 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    :  8.972E+005
          Log Koc:  5.953 
     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 = 3.982 (BCF = 9602)
           log Kow used: 6.08 (estimated)
     Volatilization from Water:
        Henry LC:  2.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.651E+009  hours   (1.938E+008 days)
        Half-Life from Model Lake : 5.073E+010  hours   (2.114E+009 days)
     Removal In Wastewater Treatment:
        Total removal:              92.47  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.70  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       0.0105          1.28         1000       
       Water     2.6             1.44e+003    1000       
       Soil      40.3            2.88e+003    1000       
       Sediment  57.1            1.3e+004     0          
         Persistence Time: 4.26e+003 hr

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